4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-hydroxyethyl)-N-propylbenzamide

• ChemBase编号: 745215
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(CCO)CCC)cc1
• Canonical SMILES: CCCN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)CCO
• InChI: InChI=1S/C18H25N3O2/c1-4-9-20(10-11-22)18(23)17-7-5-16(6-8-17)13-21-15(3)12-14(2)19-21/h5-8,12,22H,4,9-11,13H2,1-3H3
• InChIKey: ATSMRODQGCZSCG-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-hydroxyethyl)-N-propylbenzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-(2-hydroxyethyl)-N-propylbenzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-(2-hydroxyethyl)-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 15.573644
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9409631
• LogD (pH = 7.4): 1.9436963
• Log P: 1.9437312
• 摩尔折射率: 103.7519 cm^3
• 极化性: 34.671124 Å^3
• 极化表面积: 58.36 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: 1
• Log P: 1.35
• LOG S: -2.65
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7