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

• ChemBase编号: 736742
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)C)C
• InChI: InChI=1S/C22H25N5O/c1-14(2)13-26(4)21(28)19-12-24-27(15(19)3)22-23-11-17-10-9-16-7-5-6-8-18(16)20(17)25-22/h5-8,11-12,14H,9-10,13H2,1-4H3
• InChIKey: DZYOZNOSANOZEY-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-(2-methylpropyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-N-(2-methylpropyl)pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-isobutyl-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1523805
• LogD (pH = 7.4): 4.1523895
• Log P: 4.1523895
• 摩尔折射率: 111.8401 cm^3
• 极化性: 42.517067 Å^3
• 极化表面积: 63.91 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: 5
• 质子供体: 0
• Log P: 3.4
• LOG S: -5.27
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3