3-(3-methoxyphenyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 365536
• 分子式: C15H16N6O2S
• 平均质量: 344.39154
• 单一同位素质量: 344.10554478
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H16N6O2S/c1-23-11-4-2-3-10(7-11)14-12(8-17-20-14)15(22)16-5-6-24-13-9-18-21-19-13/h2-4,7-9H,5-6H2,1H3,(H,16,22)(H,17,20)(H,18,19,21)
• InChIKey: ZNZSUZOBARRSCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.561107
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4063108
• LogD (pH = 7.4): 1.188559
• Log P: 1.4100024
• 摩尔折射率: 93.2967 cm^3
• 极化性: 35.72203 Å^3
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.78
• 极化表面积: 108.58 Å^2
• 可自由旋转的化学键: 7