3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(4-ethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 599129
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(c(=O)[nH]nc1CCc1c([nH]nc1C)C)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)n1c(CCc2c(C)n[nH]c2C)n[nH]c1=O
• InChI: InChI=1S/C17H21N5O2/c1-4-24-14-7-5-13(6-8-14)22-16(20-21-17(22)23)10-9-15-11(2)18-19-12(15)3/h5-8H,4,9-10H2,1-3H3,(H,18,19)(H,21,23)
• InChIKey: XIGIXMPFQMICCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(4-ethoxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(4-ethoxyphenyl)-2H-1,2,4-triazol-3-one
• 别名: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(4-ethoxyphenyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.375072
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4311619
• LogD (pH = 7.4): 2.43066
• Log P: 2.4349368
• 摩尔折射率: 91.8032 cm^3
• 极化性: 34.246056 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.72
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 6