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

• ChemBase编号: 483372
• 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)NCC(Oc1cnccc1)C)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C27H26N6O2/c1-17(35-21-6-4-12-28-15-21)13-29-26(34)23-16-31-33(25(23)19-9-10-19)27-30-14-20-11-8-18-5-2-3-7-22(18)24(20)32-27/h2-7,12,14-17,19H,8-11,13H2,1H3,(H,29,34)
• InChIKey: IARGYXDQDPAEOZ-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-[2-(pyridin-3-yloxy)propyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[2-(pyridin-3-yloxy)propyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(3-pyridinyloxy)propyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4560795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8833032
• LogD (pH = 7.4): 3.95019
• Log P: 3.9511318
• 摩尔折射率: 133.2067 cm^3
• 极化性: 51.154167 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.62
• LOG S: -7.18
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 7