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

• ChemBase编号: 673833
• 分子式: C16H25N5OS2
• 平均质量: 367.5326
• 单一同位素质量: 367.15005245
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCCCSc1nnc(s1)C)CC(C)C
• InChI: InChI=1S/C16H25N5OS2/c1-5-21-14(10-13(20-21)9-11(2)3)15(22)17-7-6-8-23-16-19-18-12(4)24-16/h10-11H,5-9H2,1-4H3,(H,17,22)
• InChIKey: GTSKMBVPXCVBMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.424961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2841208
• LogD (pH = 7.4): 2.2842045
• Log P: 2.2842057
• 摩尔折射率: 112.9383 cm^3
• 极化性: 37.780907 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.8
• LOG S: -4.27
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9