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

• ChemBase编号: 450330
• 分子式: C29H34N6O
• 平均质量: 482.61986
• 单一同位素质量: 482.27940974
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C29H34N6O/c36-28(34-16-14-33(15-17-34)23-7-2-1-3-8-23)25-19-31-35(27(25)21-11-12-21)29-30-18-22-13-10-20-6-4-5-9-24(20)26(22)32-29/h4-6,9,18-19,21,23H,1-3,7-8,10-17H2
• InChIKey: KRGDVAJRDZFQGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-1H-pyrazole-4-carbonyl)-4-cyclohexylpiperazine
• IUPAC传统名: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropylpyrazole-4-carbonyl)-4-cyclohexylpiperazine
• 别名: 2-{4-[(4-cyclohexyl-1-piperazinyl)carbonyl]-5-cyclopropyl-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): 2.5917149
• LogD (pH = 7.4): 4.34453
• Log P: 4.9782457
• 摩尔折射率: 142.3536 cm^3
• 极化性: 54.749897 Å^3
• 极化表面积: 67.15 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: 6
• 质子供体: 0
• Log P: 4.93
• LOG S: -6.23
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4