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

• ChemBase编号: 653203
• 分子式: C15H16F3N5O
• 平均质量: 339.3156496
• 单一同位素质量: 339.13069482
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N[C@H]1CCNC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)N[C@@H]1CNCC1
• InChI: InChI=1S/C15H16F3N5O/c16-15(17,18)12-4-2-1-3-10(12)8-23-9-13(21-22-23)14(24)20-11-5-6-19-7-11/h1-4,9,11,19H,5-8H2,(H,20,24)/t11-/m0/s1
• InChIKey: WDAPRCZMZVEEOK-NSHDSACASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836582
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5662937
• LogD (pH = 7.4): -1.143979
• Log P: 1.51232
• 摩尔折射率: 92.7988 cm^3
• 极化性: 29.825994 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.03
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5