3-cyclohexyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 658602
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H20N6OS/c21-14(15-6-7-22-12-9-17-20-18-12)11-8-16-19-13(11)10-4-2-1-3-5-10/h8-10H,1-7H2,(H,15,21)(H,16,19)(H,17,18,20)
• InChIKey: GTCBCXKCFVPZSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 7.5631475
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7757089
• LogD (pH = 7.4): 1.5594157
• Log P: 1.7794703
• 摩尔折射率: 87.863 cm^3
• 极化性: 32.530178 Å^3

Provided by Chembridge

• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 2.4
• LOG S: -3.59