2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]acetamide

• ChemBase编号: 592003
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(cn(c2c1cccc2)CC(=O)NCc1n(nc(c1)C)C)C(=O)C1CC1
• Canonical SMILES: O=C(Cn1cc(c2c1cccc2)C(=O)C1CC1)NCc1cc(nn1C)C
• InChI: InChI=1S/C20H22N4O2/c1-13-9-15(23(2)22-13)10-21-19(25)12-24-11-17(20(26)14-7-8-14)16-5-3-4-6-18(16)24/h3-6,9,11,14H,7-8,10,12H2,1-2H3,(H,21,25)
• InChIKey: KFLPUZQLDYOMDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-cyclopropanecarbonyl-1H-indol-1-yl)-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(3-cyclopropanecarbonylindol-1-yl)-N-[(2,5-dimethylpyrazol-3-yl)methyl]acetamide
• 别名: 2-[3-(cyclopropylcarbonyl)-1H-indol-1-yl]-N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.734062
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.730701
• LogD (pH = 7.4): 1.7315379
• Log P: 1.7315488
• 摩尔折射率: 110.6317 cm^3
• 极化性: 38.88005 Å^3
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.5
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6