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

• ChemBase编号: 444522
• 分子式: C23H22N6OS
• 平均质量: 430.52538
• 单一同位素质量: 430.15758035
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C)C(=O)N(Cc1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)CN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)C
• InChI: InChI=1S/C23H22N6OS/c1-14-20(22(30)28(3)12-18-13-31-15(2)26-18)11-25-29(14)23-24-10-17-9-8-16-6-4-5-7-19(16)21(17)27-23/h4-7,10-11,13H,8-9,12H2,1-3H3
• InChIKey: NDMLNRLLFTUFFD-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-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N,5-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)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): 3.4948978
• LogD (pH = 7.4): 3.4958763
• Log P: 3.4958887
• 摩尔折射率: 121.8354 cm^3
• 极化性: 46.111248 Å^3
• 极化表面积: 76.8 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: 0
• Log P: 3.2
• LOG S: -5.68
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4