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

• ChemBase编号: 412395
• 分子式: C15H15N5O2S2
• 平均质量: 361.4419
• 单一同位素质量: 361.06671675
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C15H15N5O2S2/c1-10-17-18-15(24-10)23-8-7-16-14(22)12-9-13(21)20(19-12)11-5-3-2-4-6-11/h2-6,9,19H,7-8H2,1H3,(H,16,22)
• InChIKey: QHZHKGBNWLREGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.0554423
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.360591
• LogD (pH = 7.4): -0.3229558
• Log P: 0.8717784
• 摩尔折射率: 106.6364 cm^3
• 极化性: 35.37165 Å^3
• 极化表面积: 87.22 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: 2
• Log P: 1.42
• LOG S: -3.05
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6