(2S,4R)-4-(4-{[(4-fluoro-3-methylphenyl)formamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 619370
• 分子式: C17H21FN6O2
• 平均质量: 360.3860432
• 单一同位素质量: 360.17100216
• SMILES: n1n(cc(n1)CNC(=O)c1cc(c(cc1)F)C)[C@@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@@H](C1)n1nnc(c1)CNC(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C17H21FN6O2/c1-10-5-11(3-4-14(10)18)16(25)21-7-12-9-24(23-22-12)13-6-15(20-8-13)17(26)19-2/h3-5,9,13,15,20H,6-8H2,1-2H3,(H,19,26)(H,21,25)/t13-,15+/m1/s1
• InChIKey: FFKVTHGIRTWJQH-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(4-{[(4-fluoro-3-methylphenyl)formamido]methyl}-1H-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(4-{[(4-fluoro-3-methylphenyl)formamido]methyl}-1,2,3-triazol-1-yl)-N-methylpyrrolidine-2-carboxamide
• 别名: (4R)-4-(4-{[(4-fluoro-3-methylbenzoyl)amino]methyl}-1H-1,2,3-triazol-1-yl)-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.469243
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8347864
• LogD (pH = 7.4): -1.4419485
• Log P: 0.24708623
• 摩尔折射率: 104.4813 cm^3
• 极化性: 35.109257 Å^3
• 极化表面积: 100.94 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: 5
• 质子供体: 3
• Log P: -0.06
• LOG S: -3.09
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5