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

• ChemBase编号: 546790
• 分子式: C16H17FN6
• 平均质量: 312.3447832
• 单一同位素质量: 312.14987279
• SMILES: c1(c(nn(c1)C)C)CN(c1nc(c2cc(F)ccc2)cnn1)C
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C16H17FN6/c1-11-13(10-23(3)21-11)9-22(2)16-19-15(8-18-20-16)12-5-4-6-14(17)7-12/h4-8,10H,9H2,1-3H3
• InChIKey: GGZFJJPBPCXPOQ-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-fluorophenyl)-N-methyl-1,2,4-triazin-3-amine
• IUPAC传统名: N-[(1,3-dimethylpyrazol-4-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1,2,4-triazin-3-amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-5-(3-fluorophenyl)-N-methyl-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3154945
• LogD (pH = 7.4): 2.3162665
• Log P: 2.3162763
• 摩尔折射率: 100.0483 cm^3
• 极化性: 33.007538 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.94
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4