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

• ChemBase编号: 741687
• 分子式: C12H17N5OS
• 平均质量: 279.36128
• 单一同位素质量: 279.11538119
• SMILES: n1(C(C(=O)NCCc2nnc(s2)C)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C12H17N5OS/c1-3-10(17-8-4-6-14-17)12(18)13-7-5-11-16-15-9(2)19-11/h4,6,8,10H,3,5,7H2,1-2H3,(H,13,18)
• InChIKey: XEWIVRBXPBCCOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.426873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31976488
• LogD (pH = 7.4): 0.319871
• Log P: 0.31987238
• 摩尔折射率: 85.1937 cm^3
• 极化性: 27.727503 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: 0.04
• LOG S: -2.58
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6