2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}acetamide

• ChemBase编号: 573013
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1(c2c(CNC(=O)CC3c4c(CC3)cccc4)cccn2)ncnc1
• Canonical SMILES: O=C(CC1CCc2c1cccc2)NCc1cccnc1n1cncn1
• InChI: InChI=1S/C19H19N5O/c25-18(10-15-8-7-14-4-1-2-6-17(14)15)22-11-16-5-3-9-21-19(16)24-13-20-12-23-24/h1-6,9,12-13,15H,7-8,10-11H2,(H,22,25)
• InChIKey: OVILPGWUCOSSEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}acetamide
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(1,2,4-triazol-1-yl)pyridin-3-yl]methyl}acetamide
• 别名: 2-(2,3-dihydro-1H-inden-1-yl)-N-{[2-(1H-1,2,4-triazol-1-yl)pyridin-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.189188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3094788
• LogD (pH = 7.4): 2.3095667
• Log P: 2.309568
• 摩尔折射率: 96.7781 cm^3
• 极化性: 35.997078 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.72
• LOG S: -3.1
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5