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

• ChemBase编号: 740218
• 分子式: C26H30N6O2
• 平均质量: 458.5554
• 单一同位素质量: 458.24302423
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)ccc(c4)OC)nc1)C1CC1)C(=O)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1cc(OC)ccc1CC2
• InChI: InChI=1S/C26H30N6O2/c1-3-30-10-12-31(13-11-30)25(33)22-16-28-32(24(22)18-5-6-18)26-27-15-19-7-4-17-8-9-20(34-2)14-21(17)23(19)29-26/h8-9,14-16,18H,3-7,10-13H2,1-2H3
• InChIKey: XMXWLUGKWLFFEV-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-ethylpiperazine
• IUPAC传统名: 1-(5-cyclopropyl-1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}pyrazole-4-carbonyl)-4-ethylpiperazine
• 别名: 2-{5-cyclopropyl-4-[(4-ethyl-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): 1.8899482
• LogD (pH = 7.4): 3.2387624
• Log P: 3.3781118
• 摩尔折射率: 132.5512 cm^3
• 极化性: 50.620937 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: 3.69
• LOG S: -4.39
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3