N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-N'-[2-(propan-2-yl)phenyl]butanediamide

• ChemBase编号: 495032
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c2c(n[nH]1)CCC2)CN(C(=O)CCC(=O)Nc1c(C(C)C)cccc1)C
• Canonical SMILES: O=C(Nc1ccccc1C(C)C)CCC(=O)N(Cc1[nH]nc2c1CCC2)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)15-7-4-5-9-17(15)22-20(26)11-12-21(27)25(3)13-19-16-8-6-10-18(16)23-24-19/h4-5,7,9,14H,6,8,10-13H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: YZRHPGRBIJPJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N-methyl-N'-[2-(propan-2-yl)phenyl]butanediamide
• IUPAC传统名: N-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-N'-(2-isopropylphenyl)-N-methylsuccinamide
• 别名: N'-(2-isopropylphenyl)-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.182345
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7507186
• LogD (pH = 7.4): 2.7514875
• Log P: 2.7514973
• 摩尔折射率: 108.2556 cm^3
• 极化性: 40.268135 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.41
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 7