7-cyclobutaneamido-N-[(2,6-difluorophenyl)methyl]-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 344897
• 分子式: C26H23F2N5O2
• 平均质量: 475.4899264
• 单一同位素质量: 475.18198144
• SMILES: n1(c(nc2c1c(NC(=O)C1CCC1)cc(C(=O)NCc1c(F)cccc1F)c2)c1ccncc1)C
• Canonical SMILES: O=C(C1CCC1)Nc1cc(cc2c1n(C)c(n2)c1ccncc1)C(=O)NCc1c(F)cccc1F
• InChI: InChI=1S/C26H23F2N5O2/c1-33-23-21(31-24(33)15-8-10-29-11-9-15)12-17(13-22(23)32-26(35)16-4-2-5-16)25(34)30-14-18-19(27)6-3-7-20(18)28/h3,6-13,16H,2,4-5,14H2,1H3,(H,30,34)(H,32,35)
• InChIKey: BEVCWKWGTQIQDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-cyclobutaneamido-N-[(2,6-difluorophenyl)methyl]-1-methyl-2-(pyridin-4-yl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-cyclobutaneamido-N-[(2,6-difluorophenyl)methyl]-1-methyl-2-(pyridin-4-yl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(cyclobutylcarbonyl)amino]-N-(2,6-difluorobenzyl)-1-methyl-2-(4-pyridinyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.239176
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7943094
• LogD (pH = 7.4): 3.8359904
• Log P: 3.8365464
• 摩尔折射率: 138.6936 cm^3
• 极化性: 49.04034 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: 4.33
• LOG S: -7.16
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 6