4-[1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]pyridine

• ChemBase编号: 773063
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1(c(nc(n1)CCOC)c1ccncc1)C1Cc2c(C1)cccc2
• Canonical SMILES: COCCc1nn(c(n1)c1ccncc1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H20N4O/c1-24-11-8-18-21-19(14-6-9-20-10-7-14)23(22-18)17-12-15-4-2-3-5-16(15)13-17/h2-7,9-10,17H,8,11-13H2,1H3
• InChIKey: XFSCWXOHYCELEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]pyridine
• IUPAC传统名: 4-[2-(2,3-dihydro-1H-inden-2-yl)-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]pyridine
• 别名: 4-[1-(2,3-dihydro-1H-inden-2-yl)-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0475123
• LogD (pH = 7.4): 3.0565636
• Log P: 3.0566807
• 摩尔折射率: 115.2048 cm^3
• 极化性: 35.9168 Å^3
• 极化表面积: 52.83 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: 2.9
• LOG S: -4.01
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5