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

• ChemBase编号: 613396
• 分子式: C25H28N6O
• 平均质量: 428.52942
• 单一同位素质量: 428.23245955
• SMILES: n1(c(c(C(=O)NC2CCN(CC2)C)cn1)C1CC1)c1nc2c3c(CCc2cn1)cccc3
• Canonical SMILES: CN1CCC(CC1)NC(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CC2
• InChI: InChI=1S/C25H28N6O/c1-30-12-10-19(11-13-30)28-24(32)21-15-27-31(23(21)17-7-8-17)25-26-14-18-9-6-16-4-2-3-5-20(16)22(18)29-25/h2-5,14-15,17,19H,6-13H2,1H3,(H,28,32)
• InChIKey: BMKWERZXZGQBDL-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-(1-methylpiperidin-4-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-5-cyclopropyl-N-(1-methylpiperidin-4-yl)pyrazole-4-carboxamide
• 别名: 5-cyclopropyl-1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(1-methyl-4-piperidinyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.597387
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25504005
• LogD (pH = 7.4): 2.005328
• Log P: 3.1349857
• 摩尔折射率: 125.8437 cm^3
• 极化性: 48.107605 Å^3
• 极化表面积: 75.94 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: 2.37
• LOG S: -5.72
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4