N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 450404
• 分子式: C12H17N5OS
• 平均质量: 279.36128
• 单一同位素质量: 279.11538119
• SMILES: c1(c(nns1)C)CN(C(=O)C(n1nccc1)CC)C
• Canonical SMILES: CCC(C(=O)N(Cc1snnc1C)C)n1cccn1
• InChI: InChI=1S/C12H17N5OS/c1-4-10(17-7-5-6-13-17)12(18)16(3)8-11-9(2)14-15-19-11/h5-7,10H,4,8H2,1-3H3
• InChIKey: ZGUAKDKOHTZXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(pyrazol-1-yl)butanamide
• 别名: N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1877003
• LogD (pH = 7.4): 1.1878043
• Log P: 1.1878057
• 摩尔折射率: 84.9657 cm^3
• 极化性: 27.738552 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: 1.13
• LOG S: -2.2
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5