(2S,4S)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-ethyl-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide

• ChemBase编号: 633521
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: c1(c(n(nc1)C)C)CN1[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)CCSC
• Canonical SMILES: CSCCC(=O)N[C@H]1C[C@H](N(C1)Cc1cnn(c1C)C)C(=O)NCC
• InChI: InChI=1S/C17H29N5O2S/c1-5-18-17(24)15-8-14(20-16(23)6-7-25-4)11-22(15)10-13-9-19-21(3)12(13)2/h9,14-15H,5-8,10-11H2,1-4H3,(H,18,24)(H,20,23)/t14-,15-/m0/s1
• InChIKey: CKNOUVIRDHKPOP-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-ethyl-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-N-ethyl-4-[3-(methylsulfanyl)propanamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-ethyl-4-{[3-(methylthio)propanoyl]amino}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.109002
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9421463
• LogD (pH = 7.4): -0.010307781
• Log P: 0.033752922
• 摩尔折射率: 112.9926 cm^3
• 极化性: 39.05156 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.86
• LOG S: -2.46
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 8