1-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)piperazine

• ChemBase编号: 599063
• 分子式: C27H32N6O2
• 平均质量: 472.58198
• 单一同位素质量: 472.25867429
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C1CC1)C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C27H32N6O2/c1-17(2)31-10-12-32(13-11-31)26(34)23-16-29-33(25(23)19-5-6-19)27-28-15-20-7-4-18-8-9-21(35-3)14-22(18)24(20)30-27/h8-9,14-17,19H,4-7,10-13H2,1-3H3
• InChIKey: RQKQCQUZUXXVAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)piperazine
• IUPAC传统名: 1-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carbonyl)-4-isopropylpiperazine
• 别名: 2-{5-cyclopropyl-4-[(4-isopropyl-1-piperazinyl)carbonyl]-1H-pyrazol-1-yl}-9-methoxy-5,6-dihydrobenzo[h]quinazoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.04212
• LogD (pH = 7.4): 3.5612178
• Log P: 3.7946868
• 摩尔折射率: 136.97 cm^3
• 极化性: 52.46313 Å^3
• 极化表面积: 76.38 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: 0
• Log P: 3.87
• LOG S: -4.77
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3