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

• ChemBase编号: 583515
• 分子式: C16H17N5OS2
• 平均质量: 359.46908
• 单一同位素质量: 359.08745219
• SMILES: c1(n(nc(c1)c1ccccc1)C)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C16H17N5OS2/c1-11-18-19-16(24-11)23-9-8-17-15(22)14-10-13(20-21(14)2)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,17,22)
• InChIKey: WVTMIJOXXISABX-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)sulfanyl]ethyl}-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-5-phenylpyrazole-3-carboxamide
• 别名: 1-methyl-N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.668648
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1810956
• LogD (pH = 7.4): 2.1811123
• Log P: 2.1811125
• 摩尔折射率: 109.8745 cm^3
• 极化性: 37.720425 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: 1.99
• LOG S: -3.52
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6