5-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 710100
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C17H20N4O3/c1-21-15-5-4-14(24-3)6-11(15)7-16(21)17(22)18-9-12-8-13(10-23-2)20-19-12/h4-8H,9-10H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: RBTSQGAOOFVXFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-1H-indole-2-carboxamide
• IUPAC传统名: 5-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methylindole-2-carboxamide
• 别名: 5-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-1-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.778868
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0381985
• LogD (pH = 7.4): 1.0382187
• Log P: 1.038237
• 摩尔折射率: 91.5794 cm^3
• 极化性: 35.260597 Å^3
• 极化表面积: 81.17 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: 4
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.15
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 6