N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase编号: 846045
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1c(nns1)C
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1snnc1C)C
• InChI: InChI=1S/C13H19N5OS/c1-5-6-18-10(4)11(8(2)16-18)7-14-13(19)12-9(3)15-17-20-12/h5-7H2,1-4H3,(H,14,19)
• InChIKey: YQMVLARFCLVRJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-methyl-1,2,3-thiadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.408017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2607656
• LogD (pH = 7.4): 1.2623025
• Log P: 1.2627044
• 摩尔折射率: 91.2365 cm^3
• 极化性: 29.149178 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.97
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5