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

• ChemBase编号: 611986
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1c(cc([nH]1)CN(C(=O)Cc1c[nH]c2c1cccc2)C)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H24N4O/c1-19(2,3)17-10-14(21-22-17)12-23(4)18(24)9-13-11-20-16-8-6-5-7-15(13)16/h5-8,10-11,20H,9,12H2,1-4H3,(H,21,22)
• InChIKey: ZUMCIRATDGCOGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403782
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.2291682
• LogD (pH = 7.4): 3.2297232
• Log P: 3.2297304
• 摩尔折射率: 96.5391 cm^3
• 极化性: 37.806778 Å^3
• 极化表面积: 64.78 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: 2
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.68
• 极化表面积: 64.78 Å^2
• 可自由旋转的化学键: 5