4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[1-(4-methoxyphenyl)propyl]benzamide

• ChemBase编号: 581530
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC(c2ccc(cc2)OC)CC)cc1
• Canonical SMILES: CCC(c1ccc(cc1)OC)NC(=O)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C23H27N3O2/c1-5-22(19-10-12-21(28-4)13-11-19)24-23(27)20-8-6-18(7-9-20)15-26-17(3)14-16(2)25-26/h6-14,22H,5,15H2,1-4H3,(H,24,27)
• InChIKey: CDYBRKYIZOCAPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.148331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.033958
• LogD (pH = 7.4): 4.036691
• Log P: 4.036726
• 摩尔折射率: 123.3089 cm^3
• 极化性: 42.479065 Å^3
• 极化表面积: 56.15 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: 4.22
• LOG S: -5.56
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7