1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 577048
• 分子式: C25H24N6O2
• 平均质量: 440.49706
• 单一同位素质量: 440.19607404
• SMILES: n1(c2nc3c4c(CCc3cn2)ccc(c4)OC)c(c(cn1)C(=O)NCCc1ccncc1)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(ncc1CC2)n1ncc(c1C)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C25H24N6O2/c1-16-22(24(32)27-12-9-17-7-10-26-11-8-17)15-29-31(16)25-28-14-19-4-3-18-5-6-20(33-2)13-21(18)23(19)30-25/h5-8,10-11,13-15H,3-4,9,12H2,1-2H3,(H,27,32)
• InChIKey: ZEXGQMRLORVVOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[2-(pyridin-4-yl)ethyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{9-methoxy-5H,6H-benzo[h]quinazolin-2-yl}-5-methyl-N-[2-(pyridin-4-yl)ethyl]pyrazole-4-carboxamide
• 别名: 1-(9-methoxy-5,6-dihydrobenzo[h]quinazolin-2-yl)-5-methyl-N-[2-(4-pyridinyl)ethyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.586535
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2058966
• LogD (pH = 7.4): 3.3204644
• Log P: 3.3222008
• 摩尔折射率: 126.8731 cm^3
• 极化性: 48.19733 Å^3
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.69
• LOG S: -6.4
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5