N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 622479
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C21H22N4O2/c1-13-6-3-7-14(2)19(13)27-21-15(8-5-11-22-21)12-23-20(26)18-16-9-4-10-17(16)24-25-18/h3,5-8,11H,4,9-10,12H2,1-2H3,(H,23,26)(H,24,25)
• InChIKey: DNWRRPKHVHTXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.016477
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.137695
• LogD (pH = 7.4): 4.137762
• Log P: 4.137764
• 摩尔折射率: 105.3536 cm^3
• 极化性: 39.014538 Å^3
• 极化表面积: 79.9 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: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.17
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5