N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-ethynyl-N-(2-methoxyethyl)benzamide

• ChemBase编号: 459519
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)c1cc(C#C)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)C#C)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H25N3O2/c1-6-17-9-8-10-18(13-17)20(24)22(11-12-25-5)14-19-15(3)21-23(7-2)16(19)4/h1,8-10,13H,7,11-12,14H2,2-5H3
• InChIKey: UGPCDIVDPLABJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-ethynyl-N-(2-methoxyethyl)benzamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-3-ethynyl-N-(2-methoxyethyl)benzamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-ethynyl-N-(2-methoxyethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2132323
• LogD (pH = 7.4): 2.2151463
• Log P: 2.2151706
• 摩尔折射率: 109.1514 cm^3
• 极化性: 37.317677 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 2.31
• LOG S: -3.65
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8