N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 654039
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCC1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H27N5O/c1-14(2)26-13-17(12-23-26)21(27)22-11-15-7-9-16(10-8-15)20-24-18-5-3-4-6-19(18)25-20/h3-6,12-16H,7-11H2,1-2H3,(H,22,27)(H,24,25)
• InChIKey: VQAASCPFRDVOLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-isopropylpyrazole-4-carboxamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-1-isopropyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.363661
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6015334
• LogD (pH = 7.4): 3.1743286
• Log P: 3.1917474
• 摩尔折射率: 116.8543 cm^3
• 极化性: 41.413784 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.38
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5