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

• ChemBase编号: 709473
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)COC)C(=O)N(CCN(CC)CC)C
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CC2)C(=O)N(CCN(CC)CC)C
• InChI: InChI=1S/C25H32N6O2/c1-5-30(6-2)14-13-29(3)24(32)21-16-27-31(22(21)17-33-4)25-26-15-19-12-11-18-9-7-8-10-20(18)23(19)28-25/h7-10,15-16H,5-6,11-14,17H2,1-4H3
• InChIKey: FQJZLSKXPKEZRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.02912696
• LogD (pH = 7.4): 1.6163859
• Log P: 3.2365632
• 摩尔折射率: 131.9071 cm^3
• 极化性: 50.329575 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.18
• LOG S: -3.66
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5