N-[(3S,5S)-5-(ethylcarbamoyl)-1-[3-(methylsulfanyl)propanoyl]pyrrolidin-3-yl]-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 792502
• 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)c2n(ncc2)C)C1)C(=O)CCSC
• Canonical SMILES: CSCCC(=O)N1C[C@H](C[C@H]1C(=O)NCC)NC(=O)c1ccnn1C
• InChI: InChI=1S/C16H25N5O3S/c1-4-17-15(23)13-9-11(10-21(13)14(22)6-8-25-3)19-16(24)12-5-7-18-20(12)2/h5,7,11,13H,4,6,8-10H2,1-3H3,(H,17,23)(H,19,24)/t11-,13-/m0/s1
• InChIKey: NCHJRQUVXHZRMO-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -0.88921183
• Log P: -0.8892116
• 摩尔折射率: 108.0495 cm^3
• 极化性: 36.829994 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
• Acid pKa: 14.436438
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.88922703

Provided by Chembridge

• Log P: -1.42
• LOG S: -1.98
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2