methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl](quinolin-4-ylmethyl)amine

• ChemBase编号: 659761
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(n(cnn1)CCC)CN(Cc1c2c(ncc1)cccc2)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1ccnc2c1cccc2)C
• InChI: InChI=1S/C17H21N5/c1-3-10-22-13-19-20-17(22)12-21(2)11-14-8-9-18-16-7-5-4-6-15(14)16/h4-9,13H,3,10-12H2,1-2H3
• InChIKey: LOXQDZOGIGTSPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(4-propyl-4H-1,2,4-triazol-3-yl)methyl](quinolin-4-ylmethyl)amine
• IUPAC传统名: methyl[(4-propyl-1,2,4-triazol-3-yl)methyl](quinolin-4-ylmethyl)amine
• 别名: N-methyl-1-(4-propyl-4H-1,2,4-triazol-3-yl)-N-(quinolin-4-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7299557
• LogD (pH = 7.4): 1.8253672
• Log P: 1.8940215
• 摩尔折射率: 89.8019 cm^3
• 极化性: 34.99856 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.32
• LOG S: -1.47
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6