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

• ChemBase编号: 742074
• 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)NCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CNC(=O)c1cnn(c1C)c1ncc2c(n1)c1ccccc1CCC2
• InChI: InChI=1S/C26H25N5O2/c1-17-22(25(32)27-14-19-9-4-6-13-23(19)33-2)16-29-31(17)26-28-15-20-11-7-10-18-8-3-5-12-21(18)24(20)30-26/h3-6,8-9,12-13,15-16H,7,10-11,14H2,1-2H3,(H,27,32)
• InChIKey: GKFHUCMXNKPWQA-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-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-[(2-methoxyphenyl)methyl]-5-methylpyrazole-4-carboxamide
• 别名: 1-(6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-d]pyrimidin-2-yl)-N-(2-methoxybenzyl)-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.504786
• 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: 49.100792 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: -7.1
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4