3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(propan-2-ylsulfanyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 660674
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2c(SC(C)C)cccc2)CC1
• Canonical SMILES: CC(Sc1ccccc1NC(=O)N1CCC(C1)n1nc(cc1C)C)C
• InChI: InChI=1S/C19H26N4OS/c1-13(2)25-18-8-6-5-7-17(18)20-19(24)22-10-9-16(12-22)23-15(4)11-14(3)21-23/h5-8,11,13,16H,9-10,12H2,1-4H3,(H,20,24)
• InChIKey: KLCYCXBKJPYWPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(propan-2-ylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-[2-(isopropylsulfanyl)phenyl]pyrrolidine-1-carboxamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(isopropylthio)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.432286
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0247526
• LogD (pH = 7.4): 3.0274825
• Log P: 3.0275214
• 摩尔折射率: 116.716 cm^3
• 极化性: 39.635624 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.39
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4