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

• ChemBase编号: 743231
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c1([nH]nc(c1)C)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C15H16N4O2/c1-9-5-14(19-18-9)15(20)16-8-11-6-10-7-12(21-2)3-4-13(10)17-11/h3-7,17H,8H2,1-2H3,(H,16,20)(H,18,19)
• InChIKey: LCVWCJQUGXHPJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.870913
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.988495
• LogD (pH = 7.4): 0.9872502
• Log P: 0.98868245
• 摩尔折射率: 80.2293 cm^3
• 极化性: 30.886038 Å^3
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.81
• LOG S: -1.97
• 极化表面积: 82.8 Å^2
• 可自由旋转的化学键: 4