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

• ChemBase编号: 412811
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(c(n(c2nc3c4c(CCCc3cn2)cccc4)nc1)COC)C(=O)N(CCO)CC
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CCC2)C(=O)N(CCO)CC
• InChI: InChI=1S/C23H27N5O3/c1-3-27(11-12-29)22(30)19-14-25-28(20(19)15-31-2)23-24-13-17-9-6-8-16-7-4-5-10-18(16)21(17)26-23/h4-5,7,10,13-14,29H,3,6,8-9,11-12,15H2,1-2H3
• InChIKey: VSWMFVQXARRXNE-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-ethyl-N-(2-hydroxyethyl)-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-ethyl-N-(2-hydroxyethyl)-5-(methoxymethyl)pyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-ethyl-N-(2-hydroxyethyl)-5-(methoxymethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.573658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6155758
• LogD (pH = 7.4): 2.6155775
• Log P: 2.6155775
• 摩尔折射率: 120.0327 cm^3
• 极化性: 45.73809 Å^3
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.24
• LOG S: -4.37
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 5