1-{5H,6H-benzo[h]quinazolin-2-yl}-N-[3-(dimethylamino)propyl]-5-(furan-2-yl)-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 627130
• 分子式: C26H28N6O2
• 平均质量: 456.53952
• 单一同位素质量: 456.22737417
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)c1occc1)C(=O)N(CCCN(C)C)C
• Canonical SMILES: CN(CCCN(C(=O)c1cnn(c1c1ccco1)c1ncc2c(n1)c1ccccc1CC2)C)C
• InChI: InChI=1S/C26H28N6O2/c1-30(2)13-7-14-31(3)25(33)21-17-28-32(24(21)22-10-6-15-34-22)26-27-16-19-12-11-18-8-4-5-9-20(18)23(19)29-26/h4-6,8-10,15-17H,7,11-14H2,1-3H3
• InChIKey: CHIGAQLPFIBPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N-[3-(dimethylamino)propyl]-5-(furan-2-yl)-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N-[3-(dimethylamino)propyl]-5-(furan-2-yl)-N-methylpyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[3-(dimethylamino)propyl]-5-(2-furyl)-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.09087877
• LogD (pH = 7.4): 1.5223209
• Log P: 3.4146023
• 摩尔折射率: 133.2353 cm^3
• 极化性: 51.95711 Å^3
• 极化表面积: 80.29 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: 0
• Log P: 4.05
• LOG S: -4.71
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 6