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

• ChemBase编号: 376817
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1n(cc(n1)CN(C(=O)Nc1ccc(cc1)C)C)[C@H]1C[C@H](NC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@H]1NC[C@H](C1)n1nnc(c1)CN(C(=O)Nc1ccc(cc1)C)C
• InChI: InChI=1S/C19H27N7O2/c1-4-20-18(27)17-9-16(10-21-17)26-12-15(23-24-26)11-25(3)19(28)22-14-7-5-13(2)6-8-14/h5-8,12,16-17,21H,4,9-11H2,1-3H3,(H,20,27)(H,22,28)/t16-,17-/m0/s1
• InChIKey: BEXFJLRZRMRGQN-IRXDYDNUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.751181
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.3433125
• LogD (pH = 7.4): -0.95012575
• Log P: 0.73839283
• 摩尔折射率: 118.3715 cm^3
• 极化性: 40.396107 Å^3
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.47
• LOG S: -2.92
• 极化表面积: 104.18 Å^2
• 可自由旋转的化学键: 6