N-[2-(cyclohexylsulfanyl)ethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

• ChemBase编号: 365887
• 分子式: C16H27N3OS
• 平均质量: 309.47008
• 单一同位素质量: 309.1874835
• SMILES: n1[nH]c(c(c1CCC(=O)NCCSC1CCCCC1)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCSC1CCCCC1
• InChI: InChI=1S/C16H27N3OS/c1-12-13(2)18-19-15(12)8-9-16(20)17-10-11-21-14-6-4-3-5-7-14/h14H,3-11H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: XPPXYWHMNBLDJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohexylsulfanyl)ethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• IUPAC传统名: N-[2-(cyclohexylsulfanyl)ethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• 别名: N-[2-(cyclohexylthio)ethyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

理论计算性质

JChem

• 极化性: 34.46011 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.506014
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7472236
• LogD (pH = 7.4): 2.7474597
• Log P: 2.7474625
• 摩尔折射率: 90.3785 cm^3

Provided by Chembridge

• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 2
• Log P: 2.8
• LOG S: -3.85