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

• ChemBase编号: 420685
• 分子式: C23H22N6OS
• 平均质量: 430.52538
• 单一同位素质量: 430.15758035
• SMILES: n1(c2nc3c4c(CCc3cn2)cccc4)c(c(C(=O)NC(c2nc(sc2)C)C)cn1)C
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)C
• InChI: InChI=1S/C23H22N6OS/c1-13(20-12-31-15(3)27-20)26-22(30)19-11-25-29(14(19)2)23-24-10-17-9-8-16-6-4-5-7-18(16)21(17)28-23/h4-7,10-13H,8-9H2,1-3H3,(H,26,30)
• InChIKey: URGOOVJNJOCITI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.49046
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.840112
• LogD (pH = 7.4): 3.8409657
• Log P: 3.840977
• 摩尔折射率: 121.4326 cm^3
• 极化性: 46.111137 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -7.03
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4