(2S,4S)-4-[4-({[(3-chlorophenyl)carbamoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 493306
• 分子式: C16H20ClN7O2
• 平均质量: 377.8287
• 单一同位素质量: 377.1367006
• SMILES: n1n(cc(n1)CNC(=O)Nc1cc(Cl)ccc1)[C@H]1C[C@H](NC1)C(=O)NC
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CNC(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C16H20ClN7O2/c1-18-15(25)14-6-13(8-19-14)24-9-12(22-23-24)7-20-16(26)21-11-4-2-3-10(17)5-11/h2-5,9,13-14,19H,6-8H2,1H3,(H,18,25)(H2,20,21,26)/t13-,14-/m0/s1
• InChIKey: VQDWXZGAULNJHR-KBPBESRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[4-({[(3-chlorophenyl)carbamoyl]amino}methyl)-1H-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-[4-({[(3-chlorophenyl)carbamoyl]amino}methyl)-1,2,3-triazol-1-yl]-N-methylpyrrolidine-2-carboxamide
• 别名: (4S)-4-{4-[({[(3-chlorophenyl)amino]carbonyl}amino)methyl]-1H-1,2,3-triazol-1-yl}-N-methyl-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.204447
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.8333359
• LogD (pH = 7.4): -1.4404892
• Log P: 0.24853212
• 摩尔折射率: 108.4898 cm^3
• 极化性: 36.8881 Å^3
• 极化表面积: 112.97 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: 4
• Log P: -0.25
• LOG S: -3.05
• 极化表面积: 112.97 Å^2
• 可自由旋转的化学键: 5