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

• ChemBase编号: 334625
• 分子式: C24H25FN6O3
• 平均质量: 464.4921032
• 单一同位素质量: 464.19721691
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)N(CCc1c[nH]nc1)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C24H25FN6O3/c1-30(8-7-17-11-27-28-12-17)24(33)20-9-19(29-22(32)14-34-2)10-21-23(20)31(15-26-21)13-16-3-5-18(25)6-4-16/h3-6,9-12,15H,7-8,13-14H2,1-2H3,(H,27,28)(H,29,32)
• InChIKey: XIQKAPLHARLLEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.369152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9659864
• LogD (pH = 7.4): 2.0283768
• Log P: 2.0292547
• 摩尔折射率: 127.9374 cm^3
• 极化性: 47.857502 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: 1.55
• LOG S: -5.33
• 极化表面积: 105.14 Å^2
• 可自由旋转的化学键: 8