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

• ChemBase编号: 592116
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)N(CCn2ccc3c2cccc3)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(CCn1ccc2c1cccc2)C)C
• InChI: InChI=1S/C19H24N4O/c1-4-10-23-14-17(15(2)20-23)19(24)21(3)12-13-22-11-9-16-7-5-6-8-18(16)22/h5-9,11,14H,4,10,12-13H2,1-3H3
• InChIKey: RJXYZHKKMSDAMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8338237
• LogD (pH = 7.4): 2.833956
• Log P: 2.8339577
• 摩尔折射率: 107.7695 cm^3
• 极化性: 37.513374 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 2.8
• LOG S: -3.96
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 6