dimethyl[1-(4-{1-[2-(pyridin-3-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)ethyl]amine

• ChemBase编号: 532511
• 分子式: C19H23N5
• 平均质量: 321.41942
• 单一同位素质量: 321.19534576
• SMILES: n1nn(cc1c1ccc(C(N(C)C)C)cc1)CCc1cnccc1
• Canonical SMILES: CN(C(c1ccc(cc1)c1nnn(c1)CCc1cccnc1)C)C
• InChI: InChI=1S/C19H23N5/c1-15(23(2)3)17-6-8-18(9-7-17)19-14-24(22-21-19)12-10-16-5-4-11-20-13-16/h4-9,11,13-15H,10,12H2,1-3H3
• InChIKey: UKRWBLAUSXUVBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl[1-(4-{1-[2-(pyridin-3-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)ethyl]amine
• IUPAC传统名: dimethyl[1-(4-{1-[2-(pyridin-3-yl)ethyl]-1,2,3-triazol-4-yl}phenyl)ethyl]amine
• 别名: N,N-dimethyl-1-{4-[1-(2-pyridin-3-ylethyl)-1H-1,2,3-triazol-4-yl]phenyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.22374497
• LogD (pH = 7.4): 1.6213363
• Log P: 3.2067394
• 摩尔折射率: 108.2548 cm^3
• 极化性: 38.372646 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: 2.18
• LOG S: -1.1
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6