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

• ChemBase编号: 481746
• 分子式: C26H29N5O3
• 平均质量: 459.54016
• 单一同位素质量: 459.22703981
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C26H29N5O3/c1-3-34-25(33)20-11-7-13-30(16-20)24(32)22-15-28-31(17(22)2)26-27-14-19-10-6-9-18-8-4-5-12-21(18)23(19)29-26/h4-5,8,12,14-15,20H,3,6-7,9-11,13,16H2,1-2H3
• InChIKey: ZBCDGSIKZJOROI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.084366
• LogD (pH = 7.4): 4.084375
• Log P: 4.084375
• 摩尔折射率: 130.4425 cm^3
• 极化性: 49.913692 Å^3
• 极化表面积: 90.21 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: 7
• 质子供体: 0
• Log P: 4.06
• LOG S: -6.63
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 3