5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 671718
• 分子式: C26H24N6O2
• 平均质量: 452.50776
• 单一同位素质量: 452.19607404
• SMILES: n1(c(c(cn1)C(=O)NCc1cnccc1)C1CC1)c1nc2c3c(CCc2cn1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C26H24N6O2/c1-34-20-9-8-17-4-7-19-14-29-26(31-23(19)21(17)11-20)32-24(18-5-6-18)22(15-30-32)25(33)28-13-16-3-2-10-27-12-16/h2-3,8-12,14-15,18H,4-7,13H2,1H3,(H,28,33)
• InChIKey: ROUCEQPVNIABIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-(pyridin-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-(pyridin-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(3-pyridinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.396535
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3847737
• LogD (pH = 7.4): 3.456295
• Log P: 3.457309
• 摩尔折射率: 129.3115 cm^3
• 极化性: 49.30719 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.7
• LOG S: -6.66
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5