3-(2-chlorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-phenylpropanamide

• ChemBase编号: 571575
• 分子式: C21H22ClN3O2
• 平均质量: 383.87128
• 单一同位素质量: 383.14005464
• SMILES: n1[nH]c(cc1CNC(=O)CC(c1c(Cl)cccc1)c1ccccc1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)CC(c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C21H22ClN3O2/c1-27-14-17-11-16(24-25-17)13-23-21(26)12-19(15-7-3-2-4-8-15)18-9-5-6-10-20(18)22/h2-11,19H,12-14H2,1H3,(H,23,26)(H,24,25)
• InChIKey: YCCARDDZOIASTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-chlorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-phenylpropanamide
• IUPAC传统名: 3-(2-chlorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-phenylpropanamide
• 别名: 3-(2-chlorophenyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 11.778516
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4030323
• LogD (pH = 7.4): 3.4030526
• Log P: 3.403071
• 摩尔折射率: 107.3563 cm^3
• 极化性: 41.12998 Å^3
• 极化表面积: 67.01 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: 3
• 质子供体: 2
• Log P: 2.84
• LOG S: -4.42
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 8