1-(4-chlorophenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}cyclobutane-1-carboxamide

• ChemBase编号: 844966
• 分子式: C22H23ClN4O
• 平均质量: 394.89722
• 单一同位素质量: 394.15603906
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)C1(c2ccc(cc2)Cl)CCC1)C
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)C(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C22H23ClN4O/c1-15(19-14-25-27(16(19)2)20-6-3-4-13-24-20)26-21(28)22(11-5-12-22)17-7-9-18(23)10-8-17/h3-4,6-10,13-15H,5,11-12H2,1-2H3,(H,26,28)
• InChIKey: FCJMFIYKSMRSOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.503
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.514702
• LogD (pH = 7.4): 4.514827
• Log P: 4.5148287
• 摩尔折射率: 111.463 cm^3
• 极化性: 42.42098 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.23
• LOG S: -6.62
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5