1-(2-methoxyphenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 765275
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: n1(ncc(c1)C(=O)NCCc1nnc(s1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H17N5O2S/c1-11-19-20-15(24-11)7-8-17-16(22)12-9-18-21(10-12)13-5-3-4-6-14(13)23-2/h3-6,9-10H,7-8H2,1-2H3,(H,17,22)
• InChIKey: XIEGMFVROLXORS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.305873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9084644
• LogD (pH = 7.4): 0.90847194
• Log P: 0.90847254
• 摩尔折射率: 93.2689 cm^3
• 极化性: 34.753536 Å^3
• 极化表面积: 81.93 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: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.11
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6