1-(4-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclobutane-1-carboxamide

• ChemBase编号: 605900
• 分子式: C17H20ClN3O
• 平均质量: 317.8132
• 单一同位素质量: 317.12948996
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H20ClN3O/c1-11-15(12(2)21-20-11)10-19-16(22)17(8-3-9-17)13-4-6-14(18)7-5-13/h4-7H,3,8-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: JZDAERNORYZJHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.420958
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0683765
• LogD (pH = 7.4): 3.0711684
• Log P: 3.0712042
• 摩尔折射率: 88.8048 cm^3
• 极化性: 33.644764 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.01
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4