1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 828626
• 分子式: C26H29FN6O3
• 平均质量: 492.5452632
• 单一同位素质量: 492.22851704
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(Cc1n[nH]c(c1)CCC)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H29FN6O3/c1-4-5-19-10-21(31-30-19)14-32(2)26(35)22-11-20(29-24(34)15-36-3)12-23-25(22)33(16-28-23)13-17-6-8-18(27)9-7-17/h6-12,16H,4-5,13-15H2,1-3H3,(H,29,34)(H,30,31)
• InChIKey: XQGIRPJEGRVTLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-N-methyl-N-[(5-propyl-1H-pyrazol-3-yl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370137
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9261184
• LogD (pH = 7.4): 2.98785
• Log P: 2.9887178
• 摩尔折射率: 136.9349 cm^3
• 极化性: 51.451454 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.2
• LOG S: -6.38
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 7