2-{4-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-pyrazol-1-yl}-N-(1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 461976
• 分子式: C18H17N7OS
• 平均质量: 379.43888
• 单一同位素质量: 379.1215292
• SMILES: c1(n(ncc1)C)NC(=O)Cn1ncc(c1)c1cc(c2nnc(s2)C)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C)Cn1ncc(c1)c1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C18H17N7OS/c1-12-22-23-18(27-12)14-5-3-4-13(8-14)15-9-20-25(10-15)11-17(26)21-16-6-7-19-24(16)2/h3-10H,11H2,1-2H3,(H,21,26)
• InChIKey: AIKGWBFUMGKDGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-pyrazol-1-yl}-N-(1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-{4-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazol-1-yl}-N-(2-methylpyrazol-3-yl)acetamide
• 别名: N-(1-methyl-1H-pyrazol-5-yl)-2-{4-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 13.077239
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4005133
• LogD (pH = 7.4): 1.400646
• Log P: 1.4006486
• 摩尔折射率: 137.4897 cm^3
• 极化性: 40.080067 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.1
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5