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

• ChemBase编号: 345729
• 分子式: C25H24N6O2
• 平均质量: 440.49706
• 单一同位素质量: 440.19607404
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(ccc1)C)COC)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CC2)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C25H24N6O2/c1-16-6-5-8-19(29-16)13-26-24(32)21-14-28-31(22(21)15-33-2)25-27-12-18-11-10-17-7-3-4-9-20(17)23(18)30-25/h3-9,12,14H,10-11,13,15H2,1-2H3,(H,26,32)
• InChIKey: LKFBWZMNCHWQMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.890125
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9139202
• LogD (pH = 7.4): 2.999064
• Log P: 3.0002694
• 摩尔折射率: 126.0191 cm^3
• 极化性: 48.20929 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: 2.53
• LOG S: -6.41
• 极化表面积: 94.82 Å^2
• 可自由旋转的化学键: 5