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

• ChemBase编号: 362374
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: n1(nc(cc1C)C)CCC(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=C(CCn1nc(cc1C)C)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C19H24N4O/c1-12-9-13(2)23(22-12)8-7-19(24)20-11-16-5-6-18-17(10-16)14(3)15(4)21-18/h5-6,9-10,21H,7-8,11H2,1-4H3,(H,20,24)
• InChIKey: DUCPMRIHYDEJGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.739159
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3969538
• LogD (pH = 7.4): 2.3999465
• Log P: 2.3999846
• 摩尔折射率: 108.0955 cm^3
• 极化性: 37.566624 Å^3
• 极化表面积: 62.71 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: 2.9
• LOG S: -5.61
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 5