7-cyclobutaneamido-N-[(2-fluorophenyl)methyl]-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 859102
• 分子式: C26H24FN5O2
• 平均质量: 457.4994632
• 单一同位素质量: 457.19140325
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)NCc1c(F)cccc1)c2)c1ccncc1)C
• Canonical SMILES: O=C(c1cc(NC(=O)C2CCC2)c2c(c1)nc(n2C)c1ccncc1)NCc1ccccc1F
• InChI: InChI=1S/C26H24FN5O2/c1-32-23-21(30-24(32)16-9-11-28-12-10-16)13-19(14-22(23)31-26(34)17-6-4-7-17)25(33)29-15-18-5-2-3-8-20(18)27/h2-3,5,8-14,17H,4,6-7,15H2,1H3,(H,29,33)(H,31,34)
• InChIKey: NVCZCKHHIAPTEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclobutaneamido-N-[(2-fluorophenyl)methyl]-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-cyclobutaneamido-N-[(2-fluorophenyl)methyl]-1-methyl-2-(pyridin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(cyclobutylcarbonyl)amino]-N-(2-fluorobenzyl)-1-methyl-2-(4-pyridinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.241905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6516042
• LogD (pH = 7.4): 3.6932886
• Log P: 3.6938446
• 摩尔折射率: 138.4772 cm^3
• 极化性: 49.367645 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.19
• LOG S: -6.92
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6