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

• ChemBase编号: 487605
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CC1CCN(Cc2c(OC)cccc2)CC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1n[nH]c2c1CCC2)CC1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C24H34N4O3/c1-30-15-14-28(24(29)23-20-7-5-8-21(20)25-26-23)16-18-10-12-27(13-11-18)17-19-6-3-4-9-22(19)31-2/h3-4,6,9,18H,5,7-8,10-17H2,1-2H3,(H,25,26)
• InChIKey: HNNVNIOTUHXAHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.936622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.053423163
• LogD (pH = 7.4): 1.7113316
• Log P: 2.740285
• 摩尔折射率: 123.5463 cm^3
• 极化性: 46.636143 Å^3
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.83
• 极化表面积: 70.69 Å^2
• 可自由旋转的化学键: 7