N-[1-(1H-indol-2-yl)ethyl]-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 820968
• 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)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(C(c1cc2c([nH]1)cccc2)C)C)C
• InChI: InChI=1S/C19H24N4O/c1-5-10-23-12-16(13(2)21-23)19(24)22(4)14(3)18-11-15-8-6-7-9-17(15)20-18/h6-9,11-12,14,20H,5,10H2,1-4H3
• InChIKey: UYPSJZGQFVGKFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-2-yl)ethyl]-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[1-(1H-indol-2-yl)ethyl]-N,3-dimethyl-1-propylpyrazole-4-carboxamide
• 别名: N-[1-(1H-indol-2-yl)ethyl]-N,3-dimethyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.578172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8694763
• LogD (pH = 7.4): 2.8696084
• Log P: 2.86961
• 摩尔折射率: 107.6927 cm^3
• 极化性: 37.51076 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: 2.37
• LOG S: -3.59
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5