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

• ChemBase编号: 330497
• 分子式: C26H30N6O
• 平均质量: 442.556
• 单一同位素质量: 442.24810961
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C26H30N6O/c1-18-23(25(33)31-14-12-30(13-15-31)21-7-3-4-8-21)17-28-32(18)26-27-16-20-11-10-19-6-2-5-9-22(19)24(20)29-26/h2,5-6,9,16-17,21H,3-4,7-8,10-15H2,1H3
• InChIKey: HZIZQVJUZHBEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-1H-pyrazole-4-carbonyl)-4-cyclopentylpiperazine
• IUPAC传统名: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-methylpyrazole-4-carbonyl)-4-cyclopentylpiperazine
• 别名: 2-{4-[(4-cyclopentyl-1-piperazinyl)carbonyl]-5-methyl-1H-pyrazol-1-yl}-5,6-dihydrobenzo[h]quinazoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9124879
• LogD (pH = 7.4): 3.6225126
• Log P: 4.1099076
• 摩尔折射率: 130.5592 cm^3
• 极化性: 49.95225 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.93
• LOG S: -5.1
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3