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

• ChemBase编号: 744237
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1(C(=O)N(Cc2c(nns2)C)C)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C13H19N5OS/c1-5-6-18-10(3)11(7-14-18)13(19)17(4)8-12-9(2)15-16-20-12/h7H,5-6,8H2,1-4H3
• InChIKey: JVNWWEVIOYCMLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3549654
• LogD (pH = 7.4): 1.3550098
• Log P: 1.3550103
• 摩尔折射率: 91.5417 cm^3
• 极化性: 29.215023 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.11
• LOG S: -2.29
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5