N-[(2-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 819852
• 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)N(Cc1c(OC)cccc1)Cc1cnccc1
• Canonical SMILES: COc1ccccc1CN(C(=O)c1n[nH]c2c1CCC2)Cc1cccnc1
• InChI: InChI=1S/C21H22N4O2/c1-27-19-10-3-2-7-16(19)14-25(13-15-6-5-11-22-12-15)21(26)20-17-8-4-9-18(17)23-24-20/h2-3,5-7,10-12H,4,8-9,13-14H2,1H3,(H,23,24)
• InChIKey: KOTATZJHXBAALD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.898719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7344
• LogD (pH = 7.4): 2.8056448
• Log P: 2.8066542
• 摩尔折射率: 104.6894 cm^3
• 极化性: 39.10265 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -2.48
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6