3-cyclohexyl-N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 716654
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCCC1N(C(=O)CC1)CCN(C)C
• Canonical SMILES: CN(CCN1C(CCNC(=O)c2c[nH]nc2C2CCCCC2)CCC1=O)C
• InChI: InChI=1S/C20H33N5O2/c1-24(2)12-13-25-16(8-9-18(25)26)10-11-21-20(27)17-14-22-23-19(17)15-6-4-3-5-7-15/h14-16H,3-13H2,1-2H3,(H,21,27)(H,22,23)
• InChIKey: AUQWABVKXSYIFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-(2-{1-[2-(dimethylamino)ethyl]-5-oxopyrrolidin-2-yl}ethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.341617
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6468823
• LogD (pH = 7.4): 0.108529724
• Log P: 1.0811311
• 摩尔折射率: 107.2545 cm^3
• 极化性: 40.6501 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.38
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 8