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

• ChemBase编号: 668354
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C)C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C25H30N6O2/c1-16(2)29-9-11-30(12-10-29)24(32)22-15-27-31(17(22)3)25-26-14-19-6-5-18-7-8-20(33-4)13-21(18)23(19)28-25/h7-8,13-16H,5-6,9-12H2,1-4H3
• InChIKey: ABOHEZSMEKFHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)-4-(propan-2-yl)piperazine
• IUPAC传统名: 1-isopropyl-4-(1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)piperazine
• 别名: 2-{4-[(4-isopropyl-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): 1.6076939
• LogD (pH = 7.4): 3.1328242
• Log P: 3.3709176
• 摩尔折射率: 129.7766 cm^3
• 极化性: 49.50941 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: 3.42
• LOG S: -4.0
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 2