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

• ChemBase编号: 354651
• 分子式: C24H23N5OS
• 平均质量: 429.53732
• 单一同位素质量: 429.16233138
• SMILES: c1(C(=O)N(C(c2sccc2)C)C)c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C
• Canonical SMILES: CC(N(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)C)c1cccs1
• InChI: InChI=1S/C24H23N5OS/c1-15-20(23(30)28(3)16(2)21-9-6-12-31-21)14-26-29(15)24-25-13-18-11-10-17-7-4-5-8-19(17)22(18)27-24/h4-9,12-14,16H,10-11H2,1-3H3
• InChIKey: SAYKGLKIRYABPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.9620066
• LogD (pH = 7.4): 4.9620156
• Log P: 4.9620156
• 摩尔折射率: 124.0172 cm^3
• 极化性: 47.069626 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.32
• LOG S: -6.18
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4