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

• ChemBase编号: 720519
• 分子式: C28H31N5O3
• 平均质量: 485.57744
• 单一同位素质量: 485.24268988
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)C1CC1)C(=O)N1CCC(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)C1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C28H31N5O3/c1-2-36-27(35)20-12-14-32(15-13-20)26(34)23-17-30-33(25(23)19-10-11-19)28-29-16-21-8-5-7-18-6-3-4-9-22(18)24(21)31-28/h3-4,6,9,16-17,19-20H,2,5,7-8,10-15H2,1H3
• InChIKey: XRAZIUUXPKFTGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.35223
• LogD (pH = 7.4): 4.3522367
• Log P: 4.3522367
• 摩尔折射率: 137.7899 cm^3
• 极化性: 52.866898 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.53
• LOG S: -7.42
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4