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

• ChemBase编号: 583840
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N[C@H]1C[C@H](N(C(=O)CSC)C1)C(=O)NCC
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1C(=O)CSC)NC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C17H25N5O3S/c1-3-18-17(25)14-6-11(8-22(14)15(23)9-26-2)19-16(24)13-7-12(20-21-13)10-4-5-10/h7,10-11,14H,3-6,8-9H2,1-2H3,(H,18,25)(H,19,24)(H,20,21)/t11-,14-/m0/s1
• InChIKey: XGWSMHHAPWZHLX-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.711899
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.5464084
• LogD (pH = 7.4): -0.548352
• Log P: -0.54629
• 摩尔折射率: 100.2232 cm^3
• 极化性: 37.948696 Å^3
• 极化表面积: 107.19 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: 3
• Log P: -0.62
• LOG S: -2.75
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 7