5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 567350
• 分子式: C16H19N3
• 平均质量: 253.34216
• 单一同位素质量: 253.15789762
• SMILES: c12c([nH]cn1)CCN(C2)C1Cc2c(CC1)cccc2
• Canonical SMILES: c1ccc2c(c1)CC(CC2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H19N3/c1-2-4-13-9-14(6-5-12(13)3-1)19-8-7-15-16(10-19)18-11-17-15/h1-4,11,14H,5-10H2,(H,17,18)
• InChIKey: FCWGGPJPKYLYFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-(1,2,3,4-tetrahydronaphthalen-2-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(1,2,3,4-tetrahydronaphthalen-2-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044293
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.13799037
• LogD (pH = 7.4): 1.6356438
• Log P: 2.166191
• 摩尔折射率: 77.2792 cm^3
• 极化性: 29.474146 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.28
• LOG S: -1.99
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 1