3-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide

• ChemBase编号: 407602
• 分子式: C21H27ClN4O
• 平均质量: 386.91828
• 单一同位素质量: 386.18733918
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CN1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C21H27ClN4O/c22-18-6-4-16(5-7-18)21-17(12-23-25-21)14-26-11-1-2-15(13-26)3-10-20(27)24-19-8-9-19/h4-7,12,15,19H,1-3,8-11,13-14H2,(H,23,25)(H,24,27)
• InChIKey: NZSQXBRGHQFILI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide
• IUPAC传统名: 3-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-N-cyclopropylpropanamide
• 别名: 3-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)-N-cyclopropylpropanamide

理论计算性质

JChem

• Acid pKa: 14.453952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3822387
• LogD (pH = 7.4): 2.0246913
• Log P: 3.5224795
• 摩尔折射率: 109.2682 cm^3
• 极化性: 43.321735 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.92
• LOG S: -4.38
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7