N-[(3R,5S)-5-(ethylcarbamoyl)-1-[2-(methylsulfanyl)acetyl]pyrrolidin-3-yl]-1,3-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 477305
• 分子式: C16H25N5O3S
• 平均质量: 367.4664
• 单一同位素质量: 367.16781069
• SMILES: c1(C(=O)N[C@@H]2C[C@H](N(C(=O)CSC)C2)C(=O)NCC)c(nn(c1)C)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)CSC)NC(=O)c1cn(nc1C)C
• InChI: InChI=1S/C16H25N5O3S/c1-5-17-16(24)13-6-11(7-21(13)14(22)9-25-4)18-15(23)12-8-20(3)19-10(12)2/h8,11,13H,5-7,9H2,1-4H3,(H,17,24)(H,18,23)/t11-,13+/m1/s1
• InChIKey: XCCMZYRITAYEJB-YPMHNXCESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.575164
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1225574
• LogD (pH = 7.4): -1.1224133
• Log P: -1.1224113
• 摩尔折射率: 108.1625 cm^3
• 极化性: 36.754784 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: -0.41
• LOG S: -2.84
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6