1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 790524
• 分子式: C24H28N6O
• 平均质量: 416.51872
• 单一同位素质量: 416.23245955
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(cn1)C(=O)NCC1CN(CCC1)C)C
• Canonical SMILES: CN1CCCC(C1)CNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C24H28N6O/c1-16-21(23(31)25-12-17-6-5-11-29(2)15-17)14-27-30(16)24-26-13-19-10-9-18-7-3-4-8-20(18)22(19)28-24/h3-4,7-8,13-14,17H,5-6,9-12,15H2,1-2H3,(H,25,31)
• InChIKey: CTKUBTIPQGJRLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[(1-methylpiperidin-3-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-[(1-methyl-3-piperidinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586623
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08528464
• LogD (pH = 7.4): 1.735953
• Log P: 3.213374
• 摩尔折射率: 123.3695 cm^3
• 极化性: 46.99735 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 2.75
• LOG S: -5.41
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4