2-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

• ChemBase编号: 534284
• 分子式: C18H15N3O
• 平均质量: 289.3312
• 单一同位素质量: 289.12151212
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)Cc1n(C2CC2)ccn1
• Canonical SMILES: O=c1c2cccc3c2c(n1Cc1nccn1C1CC1)ccc3
• InChI: InChI=1S/C18H15N3O/c22-18-14-5-1-3-12-4-2-6-15(17(12)14)21(18)11-16-19-9-10-20(16)13-7-8-13/h1-6,9-10,13H,7-8,11H2
• InChIKey: WLCHTOILZXLYSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• IUPAC传统名: 2-[(1-cyclopropylimidazol-2-yl)methyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• 别名: 1-[(1-cyclopropyl-1H-imidazol-2-yl)methyl]benzo[cd]indol-2(1H)-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8014969
• LogD (pH = 7.4): 2.2986133
• Log P: 2.3138378
• 摩尔折射率: 84.1019 cm^3
• 极化性: 33.101574 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.86
• LOG S: -2.9
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3