5-(2-fluorophenyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 418554
• 分子式: C19H17FN6
• 平均质量: 348.3768832
• 单一同位素质量: 348.14987279
• SMILES: n1c([nH]c2c1cccc2C)CN(c1nc(c2c(F)cccc2)cnn1)C
• Canonical SMILES: CN(c1nncc(n1)c1ccccc1F)Cc1nc2c([nH]1)c(C)ccc2
• InChI: InChI=1S/C19H17FN6/c1-12-6-5-9-15-18(12)24-17(22-15)11-26(2)19-23-16(10-21-25-19)13-7-3-4-8-14(13)20/h3-10H,11H2,1-2H3,(H,22,24)
• InChIKey: DMBXVBNRLNFHCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenyl)-N-methyl-N-[(7-methyl-1H-1,3-benzodiazol-2-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2-fluorophenyl)-N-methyl-N-[(4-methyl-3H-1,3-benzodiazol-2-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(2-fluorophenyl)-N-methyl-N-[(7-methyl-1H-benzimidazol-2-yl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 11.853745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2829456
• LogD (pH = 7.4): 3.622922
• Log P: 3.629892
• 摩尔折射率: 99.8321 cm^3
• 极化性: 38.76546 Å^3
• 极化表面积: 70.59 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: 1
• Log P: 3.75
• LOG S: -5.24
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 4