N,N-dimethyl-3-(8-methylquinolin-5-yl)-1H-1,2,4-triazol-5-amine

• ChemBase编号: 792950
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: n1c(n[nH]c1N(C)C)c1c2c(nccc2)c(cc1)C
• Canonical SMILES: CN(c1[nH]nc(n1)c1ccc(c2c1cccn2)C)C
• InChI: InChI=1S/C14H15N5/c1-9-6-7-11(10-5-4-8-15-12(9)10)13-16-14(18-17-13)19(2)3/h4-8H,1-3H3,(H,16,17,18)
• InChIKey: XJMQZNKBYXHIIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-(8-methylquinolin-5-yl)-1H-1,2,4-triazol-5-amine
• IUPAC传统名: N,N-dimethyl-5-(8-methylquinolin-5-yl)-2H-1,2,4-triazol-3-amine
• 别名: N,N-dimethyl-3-(8-methylquinolin-5-yl)-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 9.812412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5183249
• LogD (pH = 7.4): 3.535282
• Log P: 3.537154
• 摩尔折射率: 87.195 cm^3
• 极化性: 29.75932 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.6
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 2