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

• ChemBase编号: 665784
• 分子式: C24H28N6O2
• 平均质量: 432.51812
• 单一同位素质量: 432.22737417
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1cc(OC)ccc1CC2
• InChI: InChI=1S/C24H28N6O2/c1-4-28-9-11-29(12-10-28)23(31)21-15-26-30(16(21)2)24-25-14-18-6-5-17-7-8-19(32-3)13-20(17)22(18)27-24/h7-8,13-15H,4-6,9-12H2,1-3H3
• InChIKey: PPCPZZVAIGHVBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-(1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)piperazine
• IUPAC传统名: 1-ethyl-4-(1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)piperazine
• 别名: 2-{4-[(4-ethyl-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): 1.4557265
• LogD (pH = 7.4): 2.8119738
• Log P: 2.9543426
• 摩尔折射率: 125.3578 cm^3
• 极化性: 47.667297 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: 3.25
• LOG S: -3.61
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 2