N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 322102
• 分子式: C22H29N5O
• 平均质量: 379.49856
• 单一同位素质量: 379.23721057
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H29N5O/c1-14(2)19-12-20(27(3)26-19)22(28)23-13-15-8-10-16(11-9-15)21-24-17-6-4-5-7-18(17)25-21/h4-7,12,14-16H,8-11,13H2,1-3H3,(H,23,28)(H,24,25)
• InChIKey: OZNIIEJXRFISOS-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-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.400041
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1229792
• LogD (pH = 7.4): 3.6958385
• Log P: 3.7132578
• 摩尔折射率: 121.3573 cm^3
• 极化性: 43.177425 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: 2.79
• LOG S: -4.35
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5