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

• ChemBase编号: 440280
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1(nc(cc1C)C)CCN(c1nc(c2cc(OC)ccc2)cnn1)C
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)N(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C18H22N6O/c1-13-10-14(2)24(22-13)9-8-23(3)18-20-17(12-19-21-18)15-6-5-7-16(11-15)25-4/h5-7,10-12H,8-9H2,1-4H3
• InChIKey: OCYUXKDMSJMQNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-(3-methoxyphenyl)-N-methyl-1,2,4-triazin-3-amine
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-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): 2.289646
• LogD (pH = 7.4): 2.2926736
• Log P: 2.2927122
• 摩尔折射率: 110.9212 cm^3
• 极化性: 37.636894 Å^3
• 极化表面积: 68.96 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: 6
• 质子供体: 0
• Log P: 2.73
• LOG S: -4.25
• 极化表面积: 68.96 Å^2
• 可自由旋转的化学键: 5