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

• ChemBase编号: 751406
• 分子式: C24H24N6O2
• 平均质量: 428.48636
• 单一同位素质量: 428.19607404
• SMILES: n1(c(c(cn1)C(=O)NCCN(C)C)c1occc1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: CN(CCNC(=O)c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)C
• InChI: InChI=1S/C24H24N6O2/c1-29(2)12-11-25-23(31)19-15-27-30(22(19)20-8-5-13-32-20)24-26-14-17-10-9-16-6-3-4-7-18(16)21(17)28-24/h3-8,13-15H,9-12H2,1-2H3,(H,25,31)
• InChIKey: DIIQSFBAYDGZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N-[2-(dimethylamino)ethyl]-5-(furan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N-[2-(dimethylamino)ethyl]-5-(furan-2-yl)pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(dimethylamino)ethyl]-5-(2-furyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.383123
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24318749
• LogD (pH = 7.4): 1.9917645
• Log P: 3.1309667
• 摩尔折射率: 123.4732 cm^3
• 极化性: 48.268105 Å^3
• 极化表面积: 89.08 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: 3.52
• LOG S: -5.21
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5