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

• ChemBase编号: 749349
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(cc(n[nH]1)c1cc(OC)ccc1)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C16H17N5O2S/c1-3-14-20-21-15(24-14)9-17-16(22)13-8-12(18-19-13)10-5-4-6-11(7-10)23-2/h4-8H,3,9H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: QRDDHUVBOFFYHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.354048
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5433596
• LogD (pH = 7.4): 1.5387547
• Log P: 1.543438
• 摩尔折射率: 93.1638 cm^3
• 极化性: 35.41211 Å^3
• 极化表面积: 92.79 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: 2
• Log P: 0.59
• LOG S: -2.21
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6