N-[1-(1H-indol-2-yl)ethyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 413734
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)N(C(c2[nH]c3c(c2)cccc3)C)C)n(nc(c1)CCC)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(C(c1cc2c([nH]1)cccc2)C)C)C
• InChI: InChI=1S/C19H24N4O/c1-5-8-15-12-18(23(4)21-15)19(24)22(3)13(2)17-11-14-9-6-7-10-16(14)20-17/h6-7,9-13,20H,5,8H2,1-4H3
• InChIKey: KUNDSDMNGUKZMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-2-yl)ethyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(1H-indol-2-yl)ethyl]-N,2-dimethyl-5-propylpyrazole-3-carboxamide
• 别名: N-[1-(1H-indol-2-yl)ethyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.578155
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.055297
• LogD (pH = 7.4): 3.0553842
• Log P: 3.0553854
• 摩尔折射率: 107.5255 cm^3
• 极化性: 37.512047 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 1.75
• LOG S: -3.06
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5