1-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 609086
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: N1([C@H](C(=O)NCC)C[C@H](NC(=O)c2nn(cc2)CC)C1)C(=O)CSC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CSC)NC(=O)c1ccn(n1)CC
• InChI: InChI=1S/C16H25N5O3S/c1-4-17-16(24)13-8-11(9-21(13)14(22)10-25-3)18-15(23)12-6-7-20(5-2)19-12/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,17,24)(H,18,23)/t11-,13-/m0/s1
• InChIKey: AFQSFEDUXGLMID-AAEUAGOBSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(3S,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]pyrazole-3-carboxamide
• 别名: (4S)-N-ethyl-4-{[(1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}-1-[(methylthio)acetyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 14.184483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51112443
• LogD (pH = 7.4): -0.5111232
• Log P: -0.5111231
• 摩尔折射率: 107.9476 cm^3
• 极化性: 36.834892 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.96
• LOG S: -2.37
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7