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

• ChemBase编号: 596765
• 分子式: C26H25N5O2
• 平均质量: 439.509
• 单一同位素质量: 439.20082507
• SMILES: n1(c2nc3c4c(CCCc3cn2)cccc4)c(c(cn1)C(=O)NCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C26H25N5O2/c1-17-23(25(32)27-14-18-10-12-21(33-2)13-11-18)16-29-31(17)26-28-15-20-8-5-7-19-6-3-4-9-22(19)24(20)30-26/h3-4,6,9-13,15-16H,5,7-8,14H2,1-2H3,(H,27,32)
• InChIKey: NHCBFSXAJYRZIT-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-[(4-methoxyphenyl)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-[(4-methoxyphenyl)methyl]-5-methylpyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(4-methoxybenzyl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.582603
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.6957717
• LogD (pH = 7.4): 4.6957803
• Log P: 4.6957808
• 摩尔折射率: 128.876 cm^3
• 极化性: 49.100548 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 4.5
• LOG S: -6.97
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4