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

• ChemBase编号: 376091
• 分子式: C25H30N6O
• 平均质量: 430.5453
• 单一同位素质量: 430.24810961
• SMILES: n1(c(c(cn1)C(=O)NCCN(CC)CC)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: CCN(CCNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2)CC
• InChI: InChI=1S/C25H30N6O/c1-3-30(4-2)14-13-26-24(32)21-16-28-31(23(21)18-10-11-18)25-27-15-19-12-9-17-7-5-6-8-20(17)22(19)29-25/h5-8,15-16,18H,3-4,9-14H2,1-2H3,(H,26,32)
• InChIKey: OZTFAMCOWVUBBG-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-(diethylamino)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-[2-(diethylamino)ethyl]pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-(diethylamino)ethyl]-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.474283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.61900026
• LogD (pH = 7.4): 2.1923478
• Log P: 3.84044
• 摩尔折射率: 127.9089 cm^3
• 极化性: 48.83999 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 3.67
• LOG S: -5.81
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5