2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-azatricyclo[6.3.1.04,12]dodeca-1(12),4,6,8,10-pentaen-3-one

• ChemBase编号: 681218
• 分子式: C17H15N3O
• 平均质量: 277.3205
• 单一同位素质量: 277.12151212
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)Cc1c(n(nc1)C)C
• Canonical SMILES: Cn1ncc(c1C)Cn1c(=O)c2c3c1cccc3ccc2
• InChI: InChI=1S/C17H15N3O/c1-11-13(9-18-19(11)2)10-20-15-8-4-6-12-5-3-7-14(16(12)15)17(20)21/h3-9H,10H2,1-2H3
• InChIKey: NGAKVOAHTCGKCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,5-dimethyl-1H-pyrazol-4-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-[(1,5-dimethylpyrazol-4-yl)methyl]-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-3-one
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-4-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): 2.2970848
• LogD (pH = 7.4): 2.2973192
• Log P: 2.297322
• 摩尔折射率: 93.7653 cm^3
• 极化性: 31.904694 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 1.88
• LOG S: -2.83
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2