N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 746748
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: n1[nH]c(cc1CNC(=O)c1cc2n(ccc2cc1)C)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C16H18N4O2/c1-20-6-5-11-3-4-12(7-15(11)20)16(21)17-9-13-8-14(10-22-2)19-18-13/h3-8H,9-10H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: JSPKURMRKWDZQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methylindole-6-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.778482
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2758685
• LogD (pH = 7.4): 1.2758889
• Log P: 1.275907
• 摩尔折射率: 85.2387 cm^3
• 极化性: 32.735428 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: 1.11
• LOG S: -2.32
• 极化表面积: 71.94 Å^2
• 可自由旋转的化学键: 5