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

• ChemBase编号: 756487
• 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)NCc1ncccc1)C
• Canonical SMILES: COc1ccc2c(c1)CCc1c2nc(nc1)n1ncc(c1C)C(=O)NCc1ccccn1
• InChI: InChI=1S/C24H22N6O2/c1-15-21(23(31)26-13-18-5-3-4-10-25-18)14-28-30(15)24-27-12-17-7-6-16-11-19(32-2)8-9-20(16)22(17)29-24/h3-5,8-12,14H,6-7,13H2,1-2H3,(H,26,31)
• InChIKey: WQZRGQZIJGYOQP-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-2-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{8-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-(pyridin-2-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-(8-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-(2-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.431249
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0970328
• LogD (pH = 7.4): 3.1147797
• Log P: 3.1150115
• 摩尔折射率: 121.5959 cm^3
• 极化性: 46.351696 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: -6.17
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 4