N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 605535
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(n(ncc1)C)C(NC(=O)c1cc2n(ccc2cc1)C)COC
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C17H20N4O2/c1-20-9-7-12-4-5-13(10-16(12)20)17(22)19-14(11-23-3)15-6-8-18-21(15)2/h4-10,14H,11H2,1-3H3,(H,19,22)
• InChIKey: KVMPJARYDOVHGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-methylindole-6-carboxamide
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.020801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4550253
• LogD (pH = 7.4): 1.4551249
• Log P: 1.455126
• 摩尔折射率: 100.1235 cm^3
• 极化性: 34.500446 Å^3
• 极化表面积: 61.08 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: 1
• Log P: 1.34
• LOG S: -2.62
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5