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

• ChemBase编号: 342834
• 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)NCCc1nnc(s1)C
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H17N5O2S/c1-10-18-21-15(24-10)6-7-17-16(22)14-9-13(19-20-14)11-4-3-5-12(8-11)23-2/h3-5,8-9H,6-7H2,1-2H3,(H,17,22)(H,19,20)
• InChIKey: BZBRNMDZGMFASP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3610525
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0798361
• LogD (pH = 7.4): 1.075306
• Log P: 1.0799148
• 摩尔折射率: 93.2363 cm^3
• 极化性: 35.411613 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: 0.22
• LOG S: -3.2
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6