4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]benzamide

• ChemBase编号: 351888
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCC(Cc2occc2)CO)cc1
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C21H25N3O3/c1-15-10-16(2)24(23-15)13-17-5-7-19(8-6-17)21(26)22-12-18(14-25)11-20-4-3-9-27-20/h3-10,18,25H,11-14H2,1-2H3,(H,22,26)
• InChIKey: XLPPQIAFUVADAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[3-(2-furyl)-2-(hydroxymethyl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.89901
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8599516
• LogD (pH = 7.4): 1.862685
• Log P: 1.8627199
• 摩尔折射率: 116.1053 cm^3
• 极化性: 39.295216 Å^3
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -3.71
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 8