4-(4-chlorophenyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]butanamide

• ChemBase编号: 489806
• 分子式: C17H22ClN3O
• 平均质量: 319.82908
• 单一同位素质量: 319.14514002
• SMILES: n1[nH]c(cc1C)CC(NC(=O)CCCc1ccc(Cl)cc1)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H22ClN3O/c1-12(10-16-11-13(2)20-21-16)19-17(22)5-3-4-14-6-8-15(18)9-7-14/h6-9,11-12H,3-5,10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: OJDMYIVTYMTTKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]butanamide
• IUPAC传统名: 4-(4-chlorophenyl)-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]butanamide
• 别名: 4-(4-chlorophenyl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]butanamide

理论计算性质

JChem

• Acid pKa: 14.601827
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0761476
• LogD (pH = 7.4): 3.077456
• Log P: 3.0774727
• 摩尔折射率: 90.1445 cm^3
• 极化性: 34.451508 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 3.25
• LOG S: -4.31
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 7