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

• ChemBase编号: 325144
• 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(CCc1c([nH]nc1C)C)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(CCc1c(C)n[nH]c1C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H29FN6O3/c1-16-21(17(2)31-30-16)9-10-32(3)26(35)22-11-20(29-24(34)14-36-4)12-23-25(22)33(15-28-23)13-18-5-7-19(27)8-6-18/h5-8,11-12,15H,9-10,13-14H2,1-4H3,(H,29,34)(H,30,31)
• InChIKey: ZNSCTPDYZFWMLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.373658
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2936661
• LogD (pH = 7.4): 2.3592672
• Log P: 2.360186
• 摩尔折射率: 137.6786 cm^3
• 极化性: 51.374428 Å^3
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.99
• LOG S: -6.15
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 8