5-methoxy-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-methyl-1H-indole-2-carboxamide

• ChemBase编号: 781543
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NC(c1n(ncc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C18H22N4O3/c1-21-15-6-5-13(25-4)9-12(15)10-17(21)18(23)20-14(11-24-3)16-7-8-19-22(16)2/h5-10,14H,11H2,1-4H3,(H,20,23)
• InChIKey: IYTUWMJSJDBDFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.022182
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2173553
• LogD (pH = 7.4): 1.2174547
• Log P: 1.217456
• 摩尔折射率: 106.4642 cm^3
• 极化性: 37.024292 Å^3
• 极化表面积: 70.31 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: 1
• Log P: 0.89
• LOG S: -2.46
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6