dimethyl({3-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]propyl})amine

• ChemBase编号: 589882
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1(c(nc(n1)C)CCCN(C)C)c1c2ncccc2ccc1
• Canonical SMILES: CN(CCCc1nc(nn1c1cccc2c1nccc2)C)C
• InChI: InChI=1S/C17H21N5/c1-13-19-16(10-6-12-21(2)3)22(20-13)15-9-4-7-14-8-5-11-18-17(14)15/h4-5,7-9,11H,6,10,12H2,1-3H3
• InChIKey: TXDXVZRENGWWIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({3-[3-methyl-1-(quinolin-8-yl)-1H-1,2,4-triazol-5-yl]propyl})amine
• IUPAC传统名: dimethyl({3-[5-methyl-2-(quinolin-8-yl)-1,2,4-triazol-3-yl]propyl})amine
• 别名: N,N-dimethyl-3-(3-methyl-1-quinolin-8-yl-1H-1,2,4-triazol-5-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9290582
• LogD (pH = 7.4): 0.4717877
• Log P: 2.5543947
• 摩尔折射率: 89.4636 cm^3
• 极化性: 35.619015 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.08
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5