1-benzyl-N,2-dimethyl-5-(2-methylpropanamido)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 864258
• 分子式: C29H34N6O2
• 平均质量: 498.61926
• 单一同位素质量: 498.27432436
• SMILES: n1(c2c(C(=O)N(Cc3n[nH]c4c3CCCC4)C)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1n[nH]c2c1CCCC2)C)Cc1ccccc1)C
• InChI: InChI=1S/C29H34N6O2/c1-18(2)28(36)31-21-14-23(29(37)34(4)17-26-22-12-8-9-13-24(22)32-33-26)27-25(15-21)30-19(3)35(27)16-20-10-6-5-7-11-20/h5-7,10-11,14-15,18H,8-9,12-13,16-17H2,1-4H3,(H,31,36)(H,32,33)
• InChIKey: ISFHRVYMOVGABL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,2-dimethyl-5-(2-methylpropanamido)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-N,2-dimethyl-6-(2-methylpropanamido)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-5-(isobutyrylamino)-N,2-dimethyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.315313
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.222257
• LogD (pH = 7.4): 4.432863
• Log P: 4.4364195
• 摩尔折射率: 147.1462 cm^3
• 极化性: 55.726337 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.29
• LOG S: -7.7
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 6