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

• ChemBase编号: 704402
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C16H17N5O2S/c1-3-13-19-20-14(24-13)9-17-16(22)12-8-18-21-15(12)10-5-4-6-11(7-10)23-2/h4-8H,3,9H2,1-2H3,(H,17,22)(H,18,21)
• InChIKey: VOCXQXDPUQUJMP-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-4-carboxamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.721241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6233852
• LogD (pH = 7.4): 1.6213841
• Log P: 1.6234368
• 摩尔折射率: 93.2863 cm^3
• 极化性: 35.411892 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: 1.24
• LOG S: -2.76
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6