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

• ChemBase编号: 820670
• 分子式: C26H29N5O2
• 平均质量: 443.54076
• 单一同位素质量: 443.23212519
• SMILES: n1(c(c(C(=O)NC2CC(OCC2)(C)C)cn1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C26H29N5O2/c1-26(2)13-19(11-12-33-26)29-24(32)21-15-28-31(23(21)17-8-9-17)25-27-14-18-10-7-16-5-3-4-6-20(16)22(18)30-25/h3-6,14-15,17,19H,7-13H2,1-2H3,(H,29,32)
• InChIKey: JJBDGDMTSYKAPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-(2,2-dimethyloxan-4-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-(2,2-dimethyloxan-4-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.596052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7665105
• LogD (pH = 7.4): 3.766517
• Log P: 3.7665174
• 摩尔折射率: 127.9251 cm^3
• 极化性: 49.110085 Å^3
• 极化表面积: 81.93 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: 2.87
• LOG S: -7.31
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4