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

• ChemBase编号: 850802
• 分子式: C14H15N5OS3
• 平均质量: 365.4968
• 单一同位素质量: 365.04387313
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCSc1nnc(s1)C
• InChI: InChI=1S/C14H15N5OS3/c1-8-3-4-12(22-8)10-7-11(18-17-10)13(20)15-5-6-21-14-19-16-9(2)23-14/h3-4,7H,5-6H2,1-2H3,(H,15,20)(H,17,18)
• InChIKey: HNPKIXGKWYGXAV-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}-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.994055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.480302
• LogD (pH = 7.4): 2.4697945
• Log P: 2.4804451
• 摩尔折射率: 96.6047 cm^3
• 极化性: 36.432922 Å^3
• 极化表面积: 83.56 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: 2.1
• LOG S: -3.66
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 6