5-methyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 632198
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C13H19N5OS/c1-4-7-18-9(2)11(8-15-18)13(19)14-6-5-12-17-16-10(3)20-12/h8H,4-7H2,1-3H3,(H,14,19)
• InChIKey: DQPIDYFURVWESE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.765366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48702955
• LogD (pH = 7.4): 0.48707625
• Log P: 0.48707703
• 摩尔折射率: 91.7697 cm^3
• 极化性: 29.204094 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 0.87
• LOG S: -2.08
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6