1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 393352
• 分子式: C24H22N6O2
• 平均质量: 426.47048
• 单一同位素质量: 426.18042397
• SMILES: n1(c2nc3c4c(cc(cc4)OC)CCc3cn2)c(c(cn1)C(=O)NCc1cnccc1)C
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C)C(=O)NCc1cccnc1
• InChI: InChI=1S/C24H22N6O2/c1-15-21(23(31)26-12-16-4-3-9-25-11-16)14-28-30(15)24-27-13-18-6-5-17-10-19(32-2)7-8-20(17)22(18)29-24/h3-4,7-11,13-14H,5-6,12H2,1-2H3,(H,26,31)
• InChIKey: HZUGFDRNTAZCHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(3-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.495663
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.961002
• LogD (pH = 7.4): 3.0325255
• Log P: 3.0335398
• 摩尔折射率: 122.1181 cm^3
• 极化性: 46.350853 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.94
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 4