1-benzyl-N,2-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 433719
• 分子式: C26H30N6O2
• 平均质量: 458.5554
• 单一同位素质量: 458.24302423
• SMILES: n1(c2c(C(=O)N(Cc3cn(nc3)C)C)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)c1cc(NC(=O)C(C)C)cc2c1n(Cc1ccccc1)c(n2)C)C
• InChI: InChI=1S/C26H30N6O2/c1-17(2)25(33)29-21-11-22(26(34)30(4)14-20-13-27-31(5)15-20)24-23(12-21)28-18(3)32(24)16-19-9-7-6-8-10-19/h6-13,15,17H,14,16H2,1-5H3,(H,29,33)
• InChIKey: QXZGCJMRWITSFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N,2-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-5-(2-methylpropanamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-N,2-dimethyl-6-(2-methylpropanamido)-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 1-benzyl-5-(isobutyrylamino)-N,2-dimethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.318753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0477018
• LogD (pH = 7.4): 3.2587101
• Log P: 3.262276
• 摩尔折射率: 145.3707 cm^3
• 极化性: 51.005337 Å^3
• 极化表面积: 85.05 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: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -7.37
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 6