N-{2-[(pyridin-3-yl)amino]ethyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 646256
• 分子式: C16H14F3N5O
• 平均质量: 349.3104696
• 单一同位素质量: 349.11504475
• SMILES: c1(nc2c([nH]1)ccc(C(=O)NCCNc1cnccc1)c2)C(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C(F)(F)F)NCCNc1cccnc1
• InChI: InChI=1S/C16H14F3N5O/c17-16(18,19)15-23-12-4-3-10(8-13(12)24-15)14(25)22-7-6-21-11-2-1-5-20-9-11/h1-5,8-9,21H,6-7H2,(H,22,25)(H,23,24)
• InChIKey: JCAAPQFRVDEVRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(pyridin-3-yl)amino]ethyl}-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-ylamino)ethyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(pyridin-3-ylamino)ethyl]-2-(trifluoromethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.74658
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3691956
• LogD (pH = 7.4): 1.6239104
• Log P: 1.6460403
• 摩尔折射率: 86.5204 cm^3
• 极化性: 32.078346 Å^3
• 极化表面积: 82.7 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: 3
• 质子供体: 3
• Log P: 0.45
• LOG S: -2.13
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6