3-cyclohexyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 460009
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: n1(c(nnc1C)SCCNC(=O)c1c(n[nH]c1)C1CCCCC1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)c2c[nH]nc2C2CCCCC2)nnc1C
• InChI: InChI=1S/C17H26N6OS/c1-3-23-12(2)20-22-17(23)25-10-9-18-16(24)14-11-19-21-15(14)13-7-5-4-6-8-13/h11,13H,3-10H2,1-2H3,(H,18,24)(H,19,21)
• InChIKey: HWRFOANNBSEHTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.337021
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0751781
• LogD (pH = 7.4): 2.075243
• Log P: 2.0757482
• 摩尔折射率: 103.2956 cm^3
• 极化性: 37.893944 Å^3
• 极化表面积: 88.49 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: 3.2
• LOG S: -4.58
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7