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

• ChemBase编号: 549576
• 分子式: C24H22N6O
• 平均质量: 410.47108
• 单一同位素质量: 410.18550935
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(cn1)C(=O)NCc1nc(ccc1)C)C
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C24H22N6O/c1-15-6-5-8-19(28-15)13-25-23(31)21-14-27-30(16(21)2)24-26-12-18-11-10-17-7-3-4-9-20(17)22(18)29-24/h3-9,12,14H,10-11,13H2,1-2H3,(H,25,31)
• InChIKey: NVXKGWIFEXMHDH-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-[(6-methylpyridin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[(6-methylpyridin-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-[(6-methyl-2-pyridinyl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.437762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.317696
• LogD (pH = 7.4): 3.4028482
• Log P: 3.404053
• 摩尔折射率: 119.7242 cm^3
• 极化性: 45.606342 Å^3
• 极化表面积: 85.59 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: 3.02
• LOG S: -6.91
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4