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

• ChemBase编号: 787823
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2)C
• InChI: InChI=1S/C22H25N5O2/c1-15-19(21(28)26(2)11-12-29-3)14-24-27(15)22-23-13-17-9-6-8-16-7-4-5-10-18(16)20(17)25-22/h4-5,7,10,13-14H,6,8-9,11-12H2,1-3H3
• InChIKey: XAHULHMPOQERAM-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-methoxyethyl)-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-methoxyethyl)-N,5-dimethylpyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(2-methoxyethyl)-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Log P: 3.3056796
• 摩尔折射率: 113.7404 cm^3
• 极化性: 43.20168 Å^3
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3056703
• LogD (pH = 7.4): 3.3056793

Provided by Chembridge

• Log P: 2.83
• LOG S: -4.61
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0