3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]propanamide

• ChemBase编号: 470104
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: n1c(cc([nH]1)C)CN(C(=O)CC(c1c(Cl)cccc1)c1cc(O)ccc1)C
• Canonical SMILES: Oc1cccc(c1)C(c1ccccc1Cl)CC(=O)N(Cc1n[nH]c(c1)C)C
• InChI: InChI=1S/C21H22ClN3O2/c1-14-10-16(24-23-14)13-25(2)21(27)12-19(15-6-5-7-17(26)11-15)18-8-3-4-9-20(18)22/h3-11,19,26H,12-13H2,1-2H3,(H,23,24)
• InChIKey: BYIWIAJWGQXSEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]propanamide
• IUPAC传统名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]propanamide
• 别名: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(5-methyl-1H-pyrazol-3-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.43856
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7267518
• LogD (pH = 7.4): 3.7230303
• Log P: 3.726965
• 摩尔折射率: 107.939 cm^3
• 极化性: 40.96821 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -5.64
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 6