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

• ChemBase编号: 587019
• 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)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C29H34N6O/c36-28(34-16-12-23(13-17-34)33-14-4-1-5-15-33)25-19-31-35(27(25)21-9-10-21)29-30-18-22-11-8-20-6-2-3-7-24(20)26(22)32-29/h2-3,6-7,18-19,21,23H,1,4-5,8-17H2
• InChIKey: DFLWWFXSODOTNV-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-(piperidin-1-yl)piperidine
• IUPAC传统名: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropylpyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine
• 别名: 2-[4-(1,4'-bipiperidin-1'-ylcarbonyl)-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): 0.8160945
• LogD (pH = 7.4): 2.0764534
• Log P: 4.209028
• 摩尔折射率: 142.8824 cm^3
• 极化性: 54.74991 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: 3.57
• LOG S: -6.2
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4