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

• ChemBase编号: 328115
• 分子式: C22H20N6O2
• 平均质量: 400.4332
• 单一同位素质量: 400.16477391
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)C)C(=O)N(Cc1nocc1)C
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc2c(n1)c1ccccc1CC2)N(Cc1ccon1)C
• InChI: InChI=1S/C22H20N6O2/c1-14-19(21(29)27(2)13-17-9-10-30-26-17)12-24-28(14)22-23-11-16-8-7-15-5-3-4-6-18(15)20(16)25-22/h3-6,9-12H,7-8,13H2,1-2H3
• InChIKey: DCSXMMHOSQDSLB-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-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{5H,6H-benzo[h]quinazolin-2-yl}-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-(5,6-dihydrobenzo[h]quinazolin-2-yl)-N-(3-isoxazolylmethyl)-N,5-dimethyl-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): 3.0785675
• LogD (pH = 7.4): 3.0785766
• Log P: 3.0785768
• 摩尔折射率: 113.6283 cm^3
• 极化性: 42.562046 Å^3
• 极化表面积: 89.94 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: 7
• 质子供体: 0
• Log P: 2.11
• LOG S: -4.67
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4