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

• ChemBase编号: 473953
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N(CC1CN(C2Cc3c(C2)cccc3)CCC1)CCOC
• Canonical SMILES: COCCN(C(=O)c1n[nH]c2c1CCC2)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C25H34N4O2/c1-31-13-12-29(25(30)24-22-9-4-10-23(22)26-27-24)17-18-6-5-11-28(16-18)21-14-19-7-2-3-8-20(19)15-21/h2-3,7-8,18,21H,4-6,9-17H2,1H3,(H,26,27)
• InChIKey: ODBKUJRBZFMKAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.936449
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.029801728
• LogD (pH = 7.4): 1.329819
• Log P: 3.3278298
• 摩尔折射率: 124.7191 cm^3
• 极化性: 46.915493 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.74
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 6