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

• ChemBase编号: 423623
• 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)C)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C)C(=O)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C27H32N6O2/c1-18-24(26(34)32-13-11-31(12-14-32)21-5-3-4-6-21)17-29-33(18)27-28-16-20-8-7-19-9-10-22(35-2)15-23(19)25(20)30-27/h9-10,15-17,21H,3-8,11-14H2,1-2H3
• InChIKey: AOYBHIQCTXTDKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-cyclopentyl-4-(1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)piperazine
• 别名: 2-{4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-methyl-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): 1.7548165
• LogD (pH = 7.4): 3.4648414
• Log P: 3.9522364
• 摩尔折射率: 137.0224 cm^3
• 极化性: 52.464306 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 3.97
• LOG S: -4.87
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3