N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 621289
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: c1([nH]nc(c1C)CC)C(=O)NCc1nn2c(c1)CN(C1CCCCC1)CCC2
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H32N6O/c1-3-19-15(2)20(24-23-19)21(28)22-13-16-12-18-14-26(10-7-11-27(18)25-16)17-8-5-4-6-9-17/h12,17H,3-11,13-14H2,1-2H3,(H,22,28)(H,23,24)
• InChIKey: QGHSTSXAMBJEKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-5-ethyl-4-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.793919
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18696299
• LogD (pH = 7.4): 1.5863707
• Log P: 2.399983
• 摩尔折射率: 123.1822 cm^3
• 极化性: 41.990997 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.66
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5