N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine

• ChemBase编号: 503311
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(c(nn(c1)C)C)CN(c1nc(c2cc(OC)ccc2)cnn1)C
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C17H20N6O/c1-12-14(11-23(3)21-12)10-22(2)17-19-16(9-18-20-17)13-6-5-7-15(8-13)24-4/h5-9,11H,10H2,1-4H3
• InChIKey: AAJMCHQUYRKCJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.0151162
• LogD (pH = 7.4): 2.0158932
• Log P: 2.0159032
• 摩尔折射率: 106.2951 cm^3
• 极化性: 35.86966 Å^3
• 极化表面积: 68.96 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: 6
• 质子供体: 0
• Log P: 2.08
• LOG S: -3.34
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 4