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

• ChemBase编号: 840813
• 分子式: C24H25N5O3
• 平均质量: 431.487
• 单一同位素质量: 431.19573969
• SMILES: n1(c(c(C(=O)NC2CCOC2)cn1)C1CC1)c1nc2c3c(CCc2cn1)ccc(c3)OC
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)NC1COCC1
• InChI: InChI=1S/C24H25N5O3/c1-31-18-7-6-14-2-5-16-11-25-24(28-21(16)19(14)10-18)29-22(15-3-4-15)20(12-26-29)23(30)27-17-8-9-32-13-17/h6-7,10-12,15,17H,2-5,8-9,13H2,1H3,(H,27,30)
• InChIKey: BMFCKMSHNULVAZ-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-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-N-(oxolan-3-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(tetrahydro-3-furanyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5657425
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8517277
• LogD (pH = 7.4): 2.8517344
• Log P: 2.8517346
• 摩尔折射率: 120.4659 cm^3
• 极化性: 46.108337 Å^3
• 极化表面积: 91.16 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: 2.26
• LOG S: -5.72
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4