4-(3,4-dimethoxyphenyl)-3-[(trimethyl-1H-pyrazol-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 605056
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(n(c(=O)[nH]n1)c1cc(c(cc1)OC)OC)Cn1nc(c(c1C)C)C
• Canonical SMILES: COc1ccc(cc1OC)n1c(n[nH]c1=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H21N5O3/c1-10-11(2)20-21(12(10)3)9-16-18-19-17(23)22(16)13-6-7-14(24-4)15(8-13)25-5/h6-8H,9H2,1-5H3,(H,19,23)
• InChIKey: SXQJRLAAHJBELC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethoxyphenyl)-3-[(trimethyl-1H-pyrazol-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(3,4-dimethoxyphenyl)-5-[(trimethylpyrazol-1-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(3,4-dimethoxyphenyl)-5-[(3,4,5-trimethyl-1H-pyrazol-1-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.882007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9507247
• LogD (pH = 7.4): 1.9401828
• Log P: 1.9532213
• 摩尔折射率: 103.951 cm^3
• 极化性: 34.95138 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.22
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5