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

• ChemBase编号: 611535
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c(nn(c1N(C)C)C)c1c(n2nc(cc2C)C)cc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)n1nc(cc1C)C)c1nn(c(n1)N(C)C)C
• InChI: InChI=1S/C17H22N6O/c1-11-9-12(2)23(19-11)15-10-13(24-6)7-8-14(15)16-18-17(21(3)4)22(5)20-16/h7-10H,1-6H3
• InChIKey: QGHNJBOBPVVVKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.072814
• LogD (pH = 7.4): 3.0741723
• Log P: 3.0741894
• 摩尔折射率: 118.0146 cm^3
• 极化性: 36.22668 Å^3
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.9
• 极化表面积: 61.0 Å^2
• 可自由旋转的化学键: 4