3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

• ChemBase编号: 554256
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: c1(cn(nc1)C)CN(C(=O)CC(c1cc(Cl)ccc1)c1cc(O)ccc1)C
• Canonical SMILES: Cn1ncc(c1)CN(C(=O)CC(c1cccc(c1)Cl)c1cccc(c1)O)C
• InChI: InChI=1S/C21H22ClN3O2/c1-24(13-15-12-23-25(2)14-15)21(27)11-20(16-5-3-7-18(22)9-16)17-6-4-8-19(26)10-17/h3-10,12,14,20,26H,11,13H2,1-2H3
• InChIKey: CKDRADZMVOZLAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide
• IUPAC传统名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propanamide
• 别名: 3-(3-chlorophenyl)-3-(3-hydroxyphenyl)-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.43871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5694778
• LogD (pH = 7.4): 3.5656755
• Log P: 3.569608
• 摩尔折射率: 118.5275 cm^3
• 极化性: 40.962303 Å^3
• 极化表面积: 58.36 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: 2.66
• LOG S: -5.46
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6