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

• ChemBase编号: 523724
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: n1(c(=O)c2c3c1cccc3ccc2)C(C(=O)NCc1c([nH]nc1C)C)C
• Canonical SMILES: Cc1[nH]nc(c1CNC(=O)C(n1c(=O)c2c3c1cccc3ccc2)C)C
• InChI: InChI=1S/C20H20N4O2/c1-11-16(12(2)23-22-11)10-21-19(25)13(3)24-17-9-5-7-14-6-4-8-15(18(14)17)20(24)26/h4-9,13H,10H2,1-3H3,(H,21,25)(H,22,23)
• InChIKey: VEYSZGOJYFKRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-{3-oxo-2-azatricyclo[6.3.1.0^4,^1^2]dodeca-1(12),4,6,8,10-pentaen-2-yl}propanamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-oxobenzo[cd]indol-1(2H)-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.685685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7656697
• LogD (pH = 7.4): 1.7684615
• Log P: 1.7684972
• 摩尔折射率: 100.4382 cm^3
• 极化性: 38.61718 Å^3
• 极化表面积: 78.09 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: 2
• Log P: 1.61
• LOG S: -4.22
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4