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

• ChemBase编号: 750843
• 分子式: C22H23N5O2
• 平均质量: 389.45032
• 单一同位素质量: 389.185175
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C)C(=O)N(C1CCOC1)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)C1COCC1
• InChI: InChI=1S/C22H23N5O2/c1-14-19(21(28)26(2)17-9-10-29-13-17)12-24-27(14)22-23-11-16-8-7-15-5-3-4-6-18(15)20(16)25-22/h3-6,11-12,17H,7-10,13H2,1-2H3
• InChIKey: DQBYYKZFOZHJLC-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-(oxolan-3-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-N-(oxolan-3-yl)pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N,5-dimethyl-N-(tetrahydro-3-furanyl)-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): 2.8093035
• LogD (pH = 7.4): 2.8093126
• Log P: 2.8093126
• 摩尔折射率: 111.706 cm^3
• 极化性: 42.47254 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.99
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3