1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)-N-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 623661
• 分子式: C23H22N6O3
• 平均质量: 430.45918
• 单一同位素质量: 430.17533859
• SMILES: n1(c(c(cn1)C(=O)NCc1nocc1)COC)c1nc2c3c(CCCc2cn1)cccc3
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)NCc1ccon1
• InChI: InChI=1S/C23H22N6O3/c1-31-14-20-19(22(30)24-12-17-9-10-32-28-17)13-26-29(20)23-25-11-16-7-4-6-15-5-2-3-8-18(15)21(16)27-23/h2-3,5,8-11,13H,4,6-7,12,14H2,1H3,(H,24,30)
• InChIKey: HAQBGBRJLQTCLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)-N-(1,2-oxazol-3-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-(methoxymethyl)-N-(1,2-oxazol-3-ylmethyl)pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(3-isoxazolylmethyl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.762441
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.895684
• LogD (pH = 7.4): 2.8956842
• Log P: 2.895686
• 摩尔折射率: 119.6275 cm^3
• 极化性: 45.178837 Å^3
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.07
• LOG S: -5.39
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 5