2-methyl-3-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-3-ylmethyl)aniline

• ChemBase编号: 596058
• 分子式: C23H24N6
• 平均质量: 384.47686
• 单一同位素质量: 384.2062448
• SMILES: c1(n(nc(n1)C(C)C)c1ncccc1)c1c(c(NCc2cnccc2)ccc1)C
• Canonical SMILES: CC(c1nc(n(n1)c1ccccn1)c1cccc(c1C)NCc1cccnc1)C
• InChI: InChI=1S/C23H24N6/c1-16(2)22-27-23(29(28-22)21-11-4-5-13-25-21)19-9-6-10-20(17(19)3)26-15-18-8-7-12-24-14-18/h4-14,16,26H,15H2,1-3H3
• InChIKey: MGQWOQPYNPKYRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-N-(pyridin-3-ylmethyl)aniline
• IUPAC传统名: 3-[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-2-methyl-N-(pyridin-3-ylmethyl)aniline
• 别名: 3-(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-2-methyl-N-(pyridin-3-ylmethyl)aniline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.9392242
• LogD (pH = 7.4): 5.013752
• Log P: 5.0148077
• 摩尔折射率: 128.3685 cm^3
• 极化性: 44.12695 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.45
• LOG S: -3.65
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6