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

• ChemBase编号: 622230
• 分子式: C27H36N6O2
• 平均质量: 476.61374
• 单一同位素质量: 476.28997442
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)COC)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)N(CCN(CC)CC)CC
• InChI: InChI=1S/C27H36N6O2/c1-5-31(6-2)15-16-32(7-3)26(34)23-18-29-33(24(23)19-35-4)27-28-17-21-13-10-12-20-11-8-9-14-22(20)25(21)30-27/h8-9,11,14,17-18H,5-7,10,12-13,15-16,19H2,1-4H3
• InChIKey: BQUDESPPQUTQTK-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-(diethylamino)ethyl]-N-ethyl-5-(methoxymethyl)-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-(diethylamino)ethyl]-N-ethyl-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-ethyl-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.83074343
• LogD (pH = 7.4): 2.4182324
• Log P: 4.03794
• 摩尔折射率: 141.2567 cm^3
• 极化性: 54.016285 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.27
• LOG S: -4.06
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 5