N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide

• ChemBase编号: 647398
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1[nH]c(c(c1C)CCNC(=O)COc1c(nc(cc1)C)CC)C
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H24N4O2/c1-5-15-16(7-6-11(2)19-15)23-10-17(22)18-9-8-14-12(3)20-21-13(14)4/h6-7H,5,8-10H2,1-4H3,(H,18,22)(H,20,21)
• InChIKey: CQLWEFQDCQAGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.735278
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4857864
• LogD (pH = 7.4): 1.0867229
• Log P: 1.1041449
• 摩尔折射率: 89.7739 cm^3
• 极化性: 33.986004 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -3.73
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7