1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[3-(pyridin-3-yloxy)propyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 532156
• 分子式: C27H26N6O2
• 平均质量: 466.53434
• 单一同位素质量: 466.2117241
• SMILES: n1(c(c(cn1)C(=O)NCCCOc1cnccc1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)NCCCOc1cccnc1
• InChI: InChI=1S/C27H26N6O2/c34-26(29-13-4-14-35-21-6-3-12-28-16-21)23-17-31-33(25(23)19-9-10-19)27-30-15-20-11-8-18-5-1-2-7-22(18)24(20)32-27/h1-3,5-7,12,15-17,19H,4,8-11,13-14H2,(H,29,34)
• InChIKey: YKHGKCZQFBDFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[3-(pyridin-3-yloxy)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[3-(pyridin-3-yloxy)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[3-(3-pyridinyloxy)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.49071
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.5246515
• LogD (pH = 7.4): 3.5935438
• Log P: 3.5945165
• 摩尔折射率: 133.6533 cm^3
• 极化性: 51.15438 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.7
• LOG S: -7.26
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 8