ethyl 5-{[(1-{3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-methyl-1H-pyrazol-4-yl)formamido]methyl}furan-2-carboxylate

• ChemBase编号: 532372
• 分子式: C26H25N5O4
• 平均质量: 471.5078
• 单一同位素质量: 471.19065431
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCc1oc(C(=O)OCC)cc1)C
• Canonical SMILES: CCOC(=O)c1ccc(o1)CNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C26H25N5O4/c1-3-34-25(33)22-12-11-19(35-22)14-27-24(32)21-15-29-31(16(21)2)26-28-13-18-9-6-8-17-7-4-5-10-20(17)23(18)30-26/h4-5,7,10-13,15H,3,6,8-9,14H2,1-2H3,(H,27,32)
• InChIKey: JEKIMVSXUNVCSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[(1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-methyl-1H-pyrazol-4-yl)formamido]methyl}furan-2-carboxylate
• IUPAC传统名: ethyl 5-{[(1-{3,5-diazatricyclo[9.4.0.0^2,^7]pentadeca-1(11),2(7),3,5,12,14-hexaen-4-yl}-5-methylpyrazol-4-yl)formamido]methyl}furan-2-carboxylate
• 别名: ethyl 5-[({[1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-1H-pyrazol-4-yl]carbonyl}amino)methyl]-2-furoate

理论计算性质

JChem

• Acid pKa: 13.303428
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1939754
• LogD (pH = 7.4): 4.193984
• Log P: 4.1939845
• 摩尔折射率: 131.4551 cm^3
• 极化性: 49.72242 Å^3
• 极化表面积: 112.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 4.25
• LOG S: -7.78
• 极化表面积: 112.14 Å^2
• 可自由旋转的化学键: 5