ethyl 3-[(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]propanoate

• ChemBase编号: 622110
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCCC(=O)OCC)C
• Canonical SMILES: CCOC(=O)CCNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C23H25N5O3/c1-3-31-20(29)11-12-24-22(30)19-14-26-28(15(19)2)23-25-13-17-9-6-8-16-7-4-5-10-18(16)21(17)27-23/h4-5,7,10,13-14H,3,6,8-9,11-12H2,1-2H3,(H,24,30)
• InChIKey: VCYZBBXOOKBTHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-[(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]propanoate
• IUPAC传统名: ethyl 3-[(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]propanoate
• 别名: ethyl N-{[1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-1H-pyrazol-4-yl]carbonyl}-beta-alaninate

理论计算性质

JChem

• Acid pKa: 13.58379
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3466678
• LogD (pH = 7.4): 3.3466766
• Log P: 3.346677
• 摩尔折射率: 118.1019 cm^3
• 极化性: 45.11929 Å^3
• 极化表面积: 99.0 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: 7
• 质子供体: 1
• Log P: 3.48
• LOG S: -6.79
• 极化表面积: 99.0 Å^2
• 可自由旋转的化学键: 5