N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 575583
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: C(=O)(c1c(C2CNCC2)cccc1)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(C(=O)c1ccccc1C1CNCC1)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C20H28N4O/c1-20(2,3)18-11-15(22-23-18)13-24(4)19(25)17-8-6-5-7-16(17)14-9-10-21-12-14/h5-8,11,14,21H,9-10,12-13H2,1-4H3,(H,22,23)
• InChIKey: DLYHGBMZDSOVRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-2-(pyrrolidin-3-yl)benzamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(3-pyrrolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.413329
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.34597892
• LogD (pH = 7.4): 0.019227978
• Log P: 2.8892531
• 摩尔折射率: 102.1442 cm^3
• 极化性: 38.613758 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.92
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5