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

• ChemBase编号: 852549
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C19H24N4O/c1-14(2)16-13-18(22(3)21-16)19(24)20-10-6-11-23-12-9-15-7-4-5-8-17(15)23/h4-5,7-9,12-14H,6,10-11H2,1-3H3,(H,20,24)
• InChIKey: LRVLWBQBSVJYBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.433218
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9543574
• LogD (pH = 7.4): 2.9544332
• Log P: 2.9544344
• 摩尔折射率: 107.5445 cm^3
• 极化性: 37.51448 Å^3
• 极化表面积: 51.85 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: 1
• Log P: 2.7
• LOG S: -3.87
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6