N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 560715
• 分子式: C18H31N3OS
• 平均质量: 337.52324
• 单一同位素质量: 337.21878363
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N(C1CCCCC1)CCSCC
• Canonical SMILES: CCSCCN(C(=O)c1cc(nn1C)C(C)C)C1CCCCC1
• InChI: InChI=1S/C18H31N3OS/c1-5-23-12-11-21(15-9-7-6-8-10-15)18(22)17-13-16(14(2)3)19-20(17)4/h13-15H,5-12H2,1-4H3
• InChIKey: ZGZDMFRFMVYJPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(ethylsulfanyl)ethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-cyclohexyl-N-[2-(ethylthio)ethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.8385878
• LogD (pH = 7.4): 3.8386605
• Log P: 3.8386614
• 摩尔折射率: 110.4415 cm^3
• 极化性: 37.928078 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.21
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7