7-(2-methoxyacetamido)-1-methyl-2-phenyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 345247
• 分子式: C28H26N6O3
• 平均质量: 494.54444
• 单一同位素质量: 494.20663872
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NCc1cc(n3nccc3)ccc1)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C28H26N6O3/c1-33-26-23(31-25(35)18-37-2)15-21(16-24(26)32-27(33)20-9-4-3-5-10-20)28(36)29-17-19-8-6-11-22(14-19)34-13-7-12-30-34/h3-16H,17-18H2,1-2H3,(H,29,36)(H,31,35)
• InChIKey: HOAYGOVQSWITTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyacetamido)-1-methyl-2-phenyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-(2-methoxyacetamido)-1-methyl-2-phenyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(methoxyacetyl)amino]-1-methyl-2-phenyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.539542
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4309769
• LogD (pH = 7.4): 3.4557903
• Log P: 3.4561472
• 摩尔折射率: 153.2326 cm^3
• 极化性: 55.441143 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 4.27
• LOG S: -7.43
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 7