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

• ChemBase编号: 480230
• 分子式: C12H21N3OS
• 平均质量: 255.37964
• 单一同位素质量: 255.14053331
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCSCC
• Canonical SMILES: CCSCCNC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C12H21N3OS/c1-5-17-7-6-13-12(16)11-8-10(9(2)3)14-15(11)4/h8-9H,5-7H2,1-4H3,(H,13,16)
• InChIKey: SVLGLUKJZWSKOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.42269
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.815638
• LogD (pH = 7.4): 1.8157138
• Log P: 1.8157147
• 摩尔折射率: 84.5306 cm^3
• 极化性: 27.613998 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.21
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6