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

• ChemBase编号: 551817
• 分子式: C27H27N5O2
• 平均质量: 453.53558
• 单一同位素质量: 453.21647513
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: CN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)CC(c1ccccc1)O
• InChI: InChI=1S/C27H27N5O2/c1-18-23(26(34)31(2)17-24(33)20-10-4-3-5-11-20)16-29-32(18)27-28-15-21-13-8-12-19-9-6-7-14-22(19)25(21)30-27/h3-7,9-11,14-16,24,33H,8,12-13,17H2,1-2H3
• InChIKey: ZYLZCODXGXTBMW-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}-N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-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}-N-(2-hydroxy-2-phenylethyl)-N,5-dimethylpyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(2-hydroxy-2-phenylethyl)-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.092558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.446784
• LogD (pH = 7.4): 4.446793
• Log P: 4.446793
• 摩尔折射率: 133.272 cm^3
• 极化性: 50.885433 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 3.77
• LOG S: -6.56
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5