N-cyclopropyl-3-[5-(1,3-dimethyl-1H-pyrazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanamide

• ChemBase ID: 648609
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)NC3CC3)CCC2)c(nn(c1)C)C
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)c1cn(nc1C)C
• InChI: InChI=1S/C19H26N6O2/c1-13-17(12-23(2)21-13)19(27)24-8-3-9-25-16(11-24)10-15(22-25)6-7-18(26)20-14-4-5-14/h10,12,14H,3-9,11H2,1-2H3,(H,20,26)
• InChIKey: PRSJIPHJVNWEPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.174787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.37042484
• LogD (pH = 7.4): -0.37023398
• Log P: -0.37023154
• Molar Refractivity: 124.1295 cm^3
• Polarizability: 38.11013 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.59
• LOG S: -1.85
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 5