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

• ChemBase编号: 657245
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: c1(nnn(c1)[C@H]1C[C@H](NC1)C(=O)NC)C(NC(=O)Nc1ccc(cc1)C)(C)C
• Canonical SMILES: CNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)C(NC(=O)Nc1ccc(cc1)C)(C)C
• InChI: InChI=1S/C19H27N7O2/c1-12-5-7-13(8-6-12)22-18(28)23-19(2,3)16-11-26(25-24-16)14-9-15(21-10-14)17(27)20-4/h5-8,11,14-15,21H,9-10H2,1-4H3,(H,20,27)(H2,22,23,28)/t14-,15-/m0/s1
• InChIKey: OTNMYOUCOAGSMD-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.858902
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.9216931
• LogD (pH = 7.4): -0.52731323
• Log P: 1.159439
• 摩尔折射率: 117.9334 cm^3
• 极化性: 40.39562 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: -0.15
• LOG S: -3.19
• 极化表面积: 112.97 Å^2
• 可自由旋转的化学键: 5