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

• ChemBase编号: 542979
• 分子式: C26H24N6O
• 平均质量: 436.50836
• 单一同位素质量: 436.20115942
• SMILES: n1(c(c(cn1)C(=O)NCc1nc(ccc1)C)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: Cc1cccc(n1)CNC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C26H24N6O/c1-16-5-4-7-20(30-16)14-27-25(33)22-15-29-32(24(22)18-10-11-18)26-28-13-19-12-9-17-6-2-3-8-21(17)23(19)31-26/h2-8,13,15,18H,9-12,14H2,1H3,(H,27,33)
• InChIKey: FNDGZIQUXDYADR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.338748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7414677
• LogD (pH = 7.4): 3.8266175
• Log P: 3.8278222
• 摩尔折射率: 126.9176 cm^3
• 极化性: 48.560204 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.17
• LOG S: -7.63
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5