7-[2-(pyridin-4-yl)-1H-imidazol-1-yl]-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase编号: 833485
• 分子式: C20H16N4O
• 平均质量: 328.36724
• 单一同位素质量: 328.13241115
• SMILES: c12[nH]c3c(c1CCCC2=O)ccc(n1c(ncc1)c1ccncc1)c3
• Canonical SMILES: O=C1CCCc2c1[nH]c1c2ccc(c1)n1ccnc1c1ccncc1
• InChI: InChI=1S/C20H16N4O/c25-18-3-1-2-16-15-5-4-14(12-17(15)23-19(16)18)24-11-10-22-20(24)13-6-8-21-9-7-13/h4-12,23H,1-3H2
• InChIKey: UIIJGOQEQGSQER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(pyridin-4-yl)-1H-imidazol-1-yl]-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC传统名: 7-[2-(pyridin-4-yl)imidazol-1-yl]-2,3,4,9-tetrahydrocarbazol-1-one
• 别名: 7-(2-pyridin-4-yl-1H-imidazol-1-yl)-2,3,4,9-tetrahydro-1H-carbazol-1-one

理论计算性质

JChem

• Acid pKa: 12.355329
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4671092
• LogD (pH = 7.4): 2.860905
• Log P: 2.87015
• 摩尔折射率: 116.1838 cm^3
• 极化性: 38.74318 Å^3
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.25
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 2