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

• ChemBase ID: 857147
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: n1(ncc(c1)C)C(C(=O)NCc1nn2c(c1)CN(C1CCCCC1)CCC2)C
• Canonical SMILES: O=C(C(n1ncc(c1)C)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H32N6O/c1-16-12-23-27(14-16)17(2)21(28)22-13-18-11-20-15-25(9-6-10-26(20)24-18)19-7-4-3-5-8-19/h11-12,14,17,19H,3-10,13,15H2,1-2H3,(H,22,28)
• InChIKey: YXLJOUKWSAATCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.378174
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42601192
• LogD (pH = 7.4): 1.3473178
• Log P: 2.1609166
• Molar Refractivity: 132.6246 cm^3
• Polarizability: 42.277 Å^3
• Polar Surface Area: 67.98 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: 1.71
• LOG S: -3.46
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5