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

• ChemBase编号: 504754
• 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)NCc1nnc(s1)CC)c1c(OC)cccc1
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C16H17N5O2S/c1-3-14-19-20-15(24-14)9-17-16(22)11-8-18-21(10-11)12-6-4-5-7-13(12)23-2/h4-8,10H,3,9H2,1-2H3,(H,17,22)
• InChIKey: MGHFYOVAXHFKBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.959269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3719887
• LogD (pH = 7.4): 1.3719945
• Log P: 1.3719957
• 摩尔折射率: 93.1964 cm^3
• 极化性: 34.75401 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: 2.02
• LOG S: -3.43
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6