1-(2-hydroxyethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 618735
• 分子式: C17H15F3N4O2
• 平均质量: 364.3218096
• 单一同位素质量: 364.1147104
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)NC(C(F)(F)F)c1cnccc1)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C17H15F3N4O2/c18-17(19,20)15(12-2-1-5-21-9-12)23-16(26)11-3-4-14-13(8-11)22-10-24(14)6-7-25/h1-5,8-10,15,25H,6-7H2,(H,23,26)
• InChIKey: RZAFXDWCIUQFBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-(2-hydroxyethyl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.478601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2625947
• LogD (pH = 7.4): 1.3873131
• Log P: 1.3890584
• 摩尔折射率: 87.7086 cm^3
• 极化性: 33.34004 Å^3
• 极化表面积: 80.04 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: 4
• 质子供体: 2
• Log P: 1.53
• LOG S: -1.86
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6