5-(2H-1,3-benzodioxol-5-yl)-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-1,2,4-triazin-3-amine

• ChemBase编号: 497011
• 分子式: C23H22N6O2
• 平均质量: 414.45978
• 单一同位素质量: 414.18042397
• SMILES: n1(nc(cc1C)C)c1cc(CN(c2nc(c3cc4c(OCO4)cc3)cnn2)C)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN(c1nncc(n1)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C23H22N6O2/c1-15-9-16(2)29(27-15)19-6-4-5-17(10-19)13-28(3)23-25-20(12-24-26-23)18-7-8-21-22(11-18)31-14-30-21/h4-12H,13-14H2,1-3H3
• InChIKey: LQKVUGUZJITLGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-5-yl)-N-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-N-methyl-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2H-1,3-benzodioxol-5-yl)-N-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-N-methyl-1,2,4-triazin-3-amine
• 别名: 5-(1,3-benzodioxol-5-yl)-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.6529143
• LogD (pH = 7.4): 3.6543097
• Log P: 3.6543276
• 摩尔折射率: 120.2068 cm^3
• 极化性: 46.089844 Å^3
• 极化表面积: 78.19 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: 7
• 质子供体: 0
• Log P: 3.97
• LOG S: -5.25
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 5