1-(cyclopropylmethyl)-N-ethyl-5-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 561636
• Molecular Formular: C24H30N6O3
• Molecular Mass: 450.5334
• Monoisotopic Mass: 450.23793885
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(N2C(=O)NCC2)c(cc1)C)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(c(c1)N1CCNC1=O)C)CC1CC1
• InChI: InChI=1S/C24H30N6O3/c1-3-25-22(31)21-18-14-28(10-8-19(18)30(27-21)13-16-5-6-16)23(32)17-7-4-15(2)20(12-17)29-11-9-26-24(29)33/h4,7,12,16H,3,5-6,8-11,13-14H2,1-2H3,(H,25,31)(H,26,33)
• InChIKey: HKKRZLZMUFVIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-N-ethyl-5-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-N-ethyl-5-[4-methyl-3-(2-oxoimidazolidin-1-yl)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-N-ethyl-5-[4-methyl-3-(2-oxo-1-imidazolidinyl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0861142
• LogD (pH = 7.4): 1.0861148
• Log P: 1.0861149
• Molar Refractivity: 136.6615 cm^3
• Polarizability: 46.37907 Å^3
• Polar Surface Area: 99.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.34
• LOG S: -6.62
• Polar Surface Area: 99.57 Å^2
• Rotatable Bonds: 5