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

• ChemBase ID: 546132
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(n1C)cccc2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1nc2c(n1C)cccc2)CC1CC1
• InChI: InChI=1S/C22H28N6O/c1-3-23-22(29)21-16-13-27(11-10-18(16)28(25-21)12-15-8-9-15)14-20-24-17-6-4-5-7-19(17)26(20)2/h4-7,15H,3,8-14H2,1-2H3,(H,23,29)
• InChIKey: STIBJHVDAAFGNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118075
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4082764
• LogD (pH = 7.4): 1.9640882
• Log P: 1.9788165
• Molar Refractivity: 124.8421 cm^3
• Polarizability: 43.968555 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.14
• LOG S: -5.05
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5