3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)benzamide

• ChemBase编号: 516201
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N(Cc2occc2)CCO)ccc1
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)n1nc(cc1C)C)Cc1ccco1
• InChI: InChI=1S/C19H21N3O3/c1-14-11-15(2)22(20-14)17-6-3-5-16(12-17)19(24)21(8-9-23)13-18-7-4-10-25-18/h3-7,10-12,23H,8-9,13H2,1-2H3
• InChIKey: MYEJVCJPRPKVCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)benzamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-(furan-2-ylmethyl)-N-(2-hydroxyethyl)benzamide
• 别名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-furylmethyl)-N-(2-hydroxyethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.572835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7812921
• LogD (pH = 7.4): 1.7825894
• Log P: 1.782606
• 摩尔折射率: 96.3285 cm^3
• 极化性: 36.364162 Å^3
• 极化表面积: 71.5 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: 2.58
• LOG S: -3.88
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6