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

• ChemBase编号: 745283
• 分子式: C25H27FN6O3
• 平均质量: 478.5186832
• 单一同位素质量: 478.21286697
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCCn1nc(cc1C)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H27FN6O3/c1-16-10-17(2)32(30-16)9-8-27-25(34)21-11-20(29-23(33)14-35-3)12-22-24(21)31(15-28-22)13-18-4-6-19(26)7-5-18/h4-7,10-12,15H,8-9,13-14H2,1-3H3,(H,27,34)(H,29,33)
• InChIKey: AFCFKDRYZMQIMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.372188
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9805537
• LogD (pH = 7.4): 2.047827
• Log P: 2.0487728
• 摩尔折射率: 142.7193 cm^3
• 极化性: 49.53945 Å^3
• 极化表面积: 103.07 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: 7
• 质子供体: 2
• Log P: 2.97
• LOG S: -7.08
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 8