N-{2-[(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]ethyl}acetamide

• ChemBase编号: 714745
• 分子式: C22H24N6O2
• 平均质量: 404.46496
• 单一同位素质量: 404.19607404
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCCNC(=O)C)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C22H24N6O2/c1-14-19(21(30)24-11-10-23-15(2)29)13-26-28(14)22-25-12-17-8-5-7-16-6-3-4-9-18(16)20(17)27-22/h3-4,6,9,12-13H,5,7-8,10-11H2,1-2H3,(H,23,29)(H,24,30)
• InChIKey: DCRBZAFXSCHWMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(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]ethyl}acetamide
• IUPAC传统名: N-{2-[(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]ethyl}acetamide
• 别名: N-[2-(acetylamino)ethyl]-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5613165
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1508324
• LogD (pH = 7.4): 2.1508412
• Log P: 2.1508417
• 摩尔折射率: 115.1938 cm^3
• 极化性: 43.719585 Å^3
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.02
• LOG S: -5.18
• 极化表面积: 101.8 Å^2
• 可自由旋转的化学键: 5