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

• ChemBase编号: 341673
• 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)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1c(CCc2c(C)n[nH]c2C)n[nH]c1=O
• InChI: InChI=1S/C17H21N5O2/c1-11-15(12(2)19-18-11)8-9-16-20-21-17(23)22(16)10-13-4-6-14(24-3)7-5-13/h4-7H,8-10H2,1-3H3,(H,18,19)(H,21,23)
• InChIKey: PZXFVPMGMIVJGG-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-methoxyphenyl)methyl]-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-methoxyphenyl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-(4-methoxybenzyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.243546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.140915
• LogD (pH = 7.4): 2.144021
• Log P: 2.1446435
• 摩尔折射率: 91.8896 cm^3
• 极化性: 34.260647 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: 1.99
• LOG S: -3.29
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 6