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

• ChemBase编号: 832070
• 分子式: C12H17N5OS2
• 平均质量: 311.42628
• 单一同位素质量: 311.08745219
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C12H17N5OS2/c1-4-17-8(2)10(7-14-17)11(18)13-5-6-19-12-16-15-9(3)20-12/h7H,4-6H2,1-3H3,(H,13,18)
• InChIKey: QMCAQKANTLBZPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.7601185
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7843577
• LogD (pH = 7.4): 0.78440416
• Log P: 0.78440493
• 摩尔折射率: 95.1311 cm^3
• 极化性: 30.459301 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: 0.58
• LOG S: -1.97
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6