3-(2-methyl-1H-indol-1-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide

• ChemBase编号: 623533
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NCCn1nccc1
• Canonical SMILES: O=C(CCn1c(C)cc2c1cccc2)NCCn1cccn1
• InChI: InChI=1S/C17H20N4O/c1-14-13-15-5-2-3-6-16(15)21(14)11-7-17(22)18-9-12-20-10-4-8-19-20/h2-6,8,10,13H,7,9,11-12H2,1H3,(H,18,22)
• InChIKey: MQXBXGOMCXXKRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methyl-1H-indol-1-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide
• IUPAC传统名: 3-(2-methylindol-1-yl)-N-[2-(pyrazol-1-yl)ethyl]propanamide
• 别名: 3-(2-methyl-1H-indol-1-yl)-N-[2-(1H-pyrazol-1-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.779663
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.856423
• LogD (pH = 7.4): 1.8565539
• Log P: 1.8565556
• 摩尔折射率: 97.6862 cm^3
• 极化性: 34.122658 Å^3
• 极化表面积: 51.85 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: 2
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.73
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 6