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

• ChemBase编号: 600180
• 分子式: C24H30N6O2
• 平均质量: 434.534
• 单一同位素质量: 434.24302423
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)COC)C(=O)N(CCN(C)C)CC
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CC2)C(=O)N(CCN(C)C)CC
• InChI: InChI=1S/C24H30N6O2/c1-5-29(13-12-28(2)3)23(31)20-15-26-30(21(20)16-32-4)24-25-14-18-11-10-17-8-6-7-9-19(17)22(18)27-24/h6-9,14-15H,5,10-13,16H2,1-4H3
• InChIKey: JZLKGMUTGYWDRY-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]-N-ethyl-5-(methoxymethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N-[2-(dimethylamino)ethyl]-N-ethyl-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-[2-(dimethylamino)ethyl]-N-ethyl-5-(methoxymethyl)-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): 0.02543927
• LogD (pH = 7.4): 1.7808217
• Log P: 2.8797553
• 摩尔折射率: 127.1585 cm^3
• 极化性: 48.48673 Å^3
• 极化表面积: 76.38 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: 7
• 质子供体: 0
• Log P: 2.65
• LOG S: -2.99
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5