N-[(5-methoxy-1H-indol-2-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 780626
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(cn(nc1)C(C)C)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C17H20N4O2/c1-11(2)21-10-13(8-19-21)17(22)18-9-14-6-12-7-15(23-3)4-5-16(12)20-14/h4-8,10-11,20H,9H2,1-3H3,(H,18,22)
• InChIKey: QETFUVUFXNTOKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methoxy-1H-indol-2-yl)methyl]-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-isopropyl-N-[(5-methoxy-1H-indol-2-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-isopropyl-N-[(5-methoxy-1H-indol-2-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.467948
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.834358
• LogD (pH = 7.4): 1.8343697
• Log P: 1.8343701
• 摩尔折射率: 100.1437 cm^3
• 极化性: 34.567326 Å^3
• 极化表面积: 71.94 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: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -3.21
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 5