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

• ChemBase编号: 749428
• 分子式: C25H26N6O2
• 平均质量: 442.51294
• 单一同位素质量: 442.2117241
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CCC(C(=O)N)CC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C25H26N6O2/c26-23(32)17-9-11-30(12-10-17)24(33)20-14-28-31(22(20)16-6-7-16)25-27-13-18-8-5-15-3-1-2-4-19(15)21(18)29-25/h1-4,13-14,16-17H,5-12H2,(H2,26,32)
• InChIKey: INMMQFYBJKGBPK-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)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropylpyrazole-4-carbonyl)piperidine-4-carboxamide
• 别名: 1-{[5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazol-4-yl]carbonyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.604667
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5980167
• LogD (pH = 7.4): 2.5980237
• Log P: 2.5980237
• 摩尔折射率: 125.4934 cm^3
• 极化性: 47.786026 Å^3
• 极化表面积: 107.0 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: 1
• Log P: 1.14
• LOG S: -5.12
• 极化表面积: 107.0 Å^2
• 可自由旋转的化学键: 4