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

• ChemBase编号: 864386
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: n1(n2cnnc2)c(cc(c1C)CN(Cc1c2c(nccc2)ccc1)C)C
• Canonical SMILES: CN(Cc1cccc2c1cccn2)Cc1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C20H22N6/c1-15-10-18(16(2)26(15)25-13-22-23-14-25)12-24(3)11-17-6-4-8-20-19(17)7-5-9-21-20/h4-10,13-14H,11-12H2,1-3H3
• InChIKey: CARDGSXRFHNMQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9394084
• LogD (pH = 7.4): -0.35391474
• Log P: 1.2726935
• 摩尔折射率: 108.6432 cm^3
• 极化性: 40.357533 Å^3
• 极化表面积: 51.77 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: 3.28
• LOG S: -3.52
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 5