4-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazol-4-yl}quinoline

• ChemBase编号: 530396
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(nnn(c1)CCCn1nc(nc1C)C)c1c2c(ncc1)cccc2
• Canonical SMILES: Cc1nn(c(n1)C)CCCn1nnc(c1)c1ccnc2c1cccc2
• InChI: InChI=1S/C18H19N7/c1-13-20-14(2)25(22-13)11-5-10-24-12-18(21-23-24)16-8-9-19-17-7-4-3-6-15(16)17/h3-4,6-9,12H,5,10-11H2,1-2H3
• InChIKey: OBALJSUBCUCXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazol-4-yl}quinoline
• IUPAC传统名: 4-{1-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1,2,3-triazol-4-yl}quinoline
• 别名: 4-{1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazol-4-yl}quinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2964454
• LogD (pH = 7.4): 2.2985666
• Log P: 2.2985935
• 摩尔折射率: 118.1009 cm^3
• 极化性: 38.26269 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.73
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5