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

• ChemBase编号: 396493
• 分子式: C27H27N5O3
• 平均质量: 469.53498
• 单一同位素质量: 469.21138975
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCc1c(cc(cc1)OC)OC)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C27H27N5O3/c1-17-23(26(33)28-14-19-11-12-21(34-2)13-24(19)35-3)16-30-32(17)27-29-15-20-9-6-8-18-7-4-5-10-22(18)25(20)31-27/h4-5,7,10-13,15-16H,6,8-9,14H2,1-3H3,(H,28,33)
• InChIKey: HIWGXKCVWSZYEF-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-[(2,4-dimethoxyphenyl)methyl]-5-methyl-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-[(2,4-dimethoxyphenyl)methyl]-5-methylpyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(2,4-dimethoxybenzyl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.526171
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.5381002
• LogD (pH = 7.4): 4.5381093
• Log P: 4.5381093
• 摩尔折射率: 135.3392 cm^3
• 极化性: 51.612057 Å^3
• 极化表面积: 91.16 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: 1
• Log P: 4.59
• LOG S: -6.94
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4