N-methyl-9-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide

• ChemBase编号: 700014
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c1(c(=O)c2c3n(c1)CCc3ccc2)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn2CCc3c2c(c1=O)ccc3)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C23H20N4O2/c1-25(13-16-12-24-27(14-16)18-7-3-2-4-8-18)23(29)20-15-26-11-10-17-6-5-9-19(21(17)26)22(20)28/h2-9,12,14-15H,10-11,13H2,1H3
• InChIKey: SMHDUADRUBSUIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-9-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• IUPAC传统名: N-methyl-9-oxo-N-[(1-phenylpyrazol-4-yl)methyl]-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,10-tetraene-10-carboxamide
• 别名: N-methyl-6-oxo-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-1,2-dihydro-6H-pyrrolo[3,2,1-ij]quinoline-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8636637
• LogD (pH = 7.4): 2.8636947
• Log P: 2.8636951
• 摩尔折射率: 113.2273 cm^3
• 极化性: 42.34709 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.33
• LOG S: -3.13
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4