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

• ChemBase编号: 599375
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCc1nnc(s1)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCc1nnc(s1)C)C
• InChI: InChI=1S/C13H19N5OS/c1-4-5-10-8-11(18(3)17-10)13(19)14-7-6-12-16-15-9(2)20-12/h8H,4-7H2,1-3H3,(H,14,19)
• InChIKey: JAYIVECDDMALNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.439087
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6045653
• LogD (pH = 7.4): 0.6046599
• Log P: 0.60466117
• 摩尔折射率: 91.0443 cm^3
• 极化性: 29.203709 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: 0.25
• LOG S: -2.86
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6