N-{2-[(2R)-pyrrolidin-2-yl]ethyl}-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 663036
• 分子式: C17H20F3N5O
• 平均质量: 367.3688096
• 单一同位素质量: 367.16199495
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCC[C@@H]1NCCC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NCC[C@H]1CCCN1
• InChI: InChI=1S/C17H20F3N5O/c18-17(19,20)14-6-2-1-4-12(14)10-25-11-15(23-24-25)16(26)22-9-7-13-5-3-8-21-13/h1-2,4,6,11,13,21H,3,5,7-10H2,(H,22,26)/t13-/m1/s1
• InChIKey: IOSYXBWLFBXPJV-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2R)-pyrrolidin-2-yl]ethyl}-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(2R)-pyrrolidin-2-yl]ethyl}-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(2R)-2-pyrrolidinyl]ethyl}-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.85008
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9968118
• LogD (pH = 7.4): -0.9009094
• Log P: 1.743381
• 摩尔折射率: 102.3088 cm^3
• 极化性: 33.4506 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.74
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7