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

• ChemBase编号: 754095
• 分子式: C25H28N6O2
• 平均质量: 444.52882
• 单一同位素质量: 444.22737417
• SMILES: n1(c(c(cn1)C(=O)NCCN1CCOCC1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: O=C(c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)NCCN1CCOCC1
• InChI: InChI=1S/C25H28N6O2/c32-24(26-9-10-30-11-13-33-14-12-30)21-16-28-31(23(21)18-6-7-18)25-27-15-19-8-5-17-3-1-2-4-20(17)22(19)29-25/h1-4,15-16,18H,5-14H2,(H,26,32)
• InChIKey: FXMSAWBNZMPALL-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-(morpholin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[2-(morpholin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(4-morpholinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.474264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.369532
• LogD (pH = 7.4): 2.8950796
• Log P: 2.9083235
• 摩尔折射率: 127.4862 cm^3
• 极化性: 48.79493 Å^3
• 极化表面积: 85.17 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: 7
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.97
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 6