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

• ChemBase编号: 581619
• 分子式: C26H29FN6O3
• 平均质量: 492.5452632
• 单一同位素质量: 492.22851704
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)c1c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NC(c1c(C)nn(c1C)C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H29FN6O3/c1-15(24-16(2)31-32(4)17(24)3)29-26(35)21-10-20(30-23(34)13-36-5)11-22-25(21)33(14-28-22)12-18-6-8-19(27)9-7-18/h6-11,14-15H,12-13H2,1-5H3,(H,29,35)(H,30,34)
• InChIKey: ZFLNDODGCSYMHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.37199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3215919
• LogD (pH = 7.4): 2.3871777
• Log P: 2.3881
• 摩尔折射率: 147.6617 cm^3
• 极化性: 51.293514 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: 2.89
• LOG S: -6.76
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 7