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

• ChemBase编号: 850060
• 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)N(CC)CC)C[C@H](NC(=O)c2n[nH]cc2)C1)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1C[C@H](C[C@H]1C(=O)N(CC)CC)NC(=O)c1cc[nH]n1
• InChI: InChI=1S/C16H25N5O3S/c1-4-20(5-2)16(24)13-8-11(9-21(13)14(22)10-25-3)18-15(23)12-6-7-17-19-12/h6-7,11,13H,4-5,8-10H2,1-3H3,(H,17,19)(H,18,23)/t11-,13-/m0/s1
• InChIKey: BMOAMEQBEKWVDP-AAEUAGOBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.424316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4111764
• LogD (pH = 7.4): -0.41517982
• Log P: -0.41112313
• 摩尔折射率: 97.6283 cm^3
• 极化性: 36.912193 Å^3
• 极化表面积: 98.4 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: -1.2
• LOG S: -2.16
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 7