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

• ChemBase编号: 711031
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCc1c([nH]c2c1cccc2)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCc1c(C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C19H24N4O/c1-4-7-14-12-18(23(3)22-14)19(24)20-11-10-15-13(2)21-17-9-6-5-8-16(15)17/h5-6,8-9,12,21H,4,7,10-11H2,1-3H3,(H,20,24)
• InChIKey: QHNSUZLKDGOUCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.43502
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9832628
• LogD (pH = 7.4): 2.9833546
• Log P: 2.9833558
• 摩尔折射率: 108.2372 cm^3
• 极化性: 37.432713 Å^3
• 极化表面积: 62.71 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: 2
• Log P: 2.53
• LOG S: -3.73
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6