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

• ChemBase编号: 743669
• 分子式: C26H24N6O
• 平均质量: 436.50836
• 单一同位素质量: 436.20115942
• SMILES: n1(c(c(cn1)C(=O)NCCc1cnccc1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)NCCc1cccnc1
• InChI: InChI=1S/C26H24N6O/c33-25(28-13-11-17-4-3-12-27-14-17)22-16-30-32(24(22)19-8-9-19)26-29-15-20-10-7-18-5-1-2-6-21(18)23(20)31-26/h1-6,12,14-16,19H,7-11,13H2,(H,28,33)
• InChIKey: PSTRYTYPFPPPDC-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-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[2-(pyridin-3-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(3-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.487318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8127432
• LogD (pH = 7.4): 3.9023356
• Log P: 3.9036415
• 摩尔折射率: 127.6033 cm^3
• 极化性: 48.638676 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.8
• LOG S: -7.27
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6