N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 756007
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCC1CCC(c2nc3c([nH]2)cccc3)CC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H27N5O/c28-22(20-16-5-1-2-6-17(16)26-27-20)23-13-14-9-11-15(12-10-14)21-24-18-7-3-4-8-19(18)25-21/h3-4,7-8,14-15H,1-2,5-6,9-13H2,(H,23,28)(H,24,25)(H,26,27)
• InChIKey: KUMMGCMEHICMKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.317708
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.3066804
• LogD (pH = 7.4): 3.8794672
• Log P: 3.8968866
• 摩尔折射率: 109.6126 cm^3
• 极化性: 42.45235 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.95
• LOG S: -4.47
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4