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

• ChemBase编号: 404055
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCSc1ncn[nH]1
• InChI: InChI=1S/C12H18N6OS/c1-8(2)9-6-10(18(3)17-9)11(19)13-4-5-20-12-14-7-15-16-12/h6-8H,4-5H2,1-3H3,(H,13,19)(H,14,15,16)
• InChIKey: YPVMKXWITMQLRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4075127
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2371832
• LogD (pH = 7.4): 0.9555035
• Log P: 1.2424825
• 摩尔折射率: 91.9928 cm^3
• 极化性: 29.51289 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 0.34
• LOG S: -2.95
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6