N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 389517
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: n1(nc(cc1C)C)C(C(=O)NCc1nn2c(c1)CN(C(=O)C)CCC2)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C18H26N6O2/c1-12-8-13(2)24(20-12)14(3)18(26)19-10-16-9-17-11-22(15(4)25)6-5-7-23(17)21-16/h8-9,14H,5-7,10-11H2,1-4H3,(H,19,26)
• InChIKey: IQCZKOKNBBPBGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.234564
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5963334
• LogD (pH = 7.4): -0.5939802
• Log P: -0.59394956
• Molar Refractivity: 120.5816 cm^3
• Polarizability: 37.197987 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.37
• LOG S: -2.81
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 4