N-{1-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

• ChemBase编号: 586605
• 分子式: C20H24ClFN4O2
• 平均质量: 406.8815632
• 单一同位素质量: 406.15718193
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2c(cc(cc2)Cl)F)CC1)NC(=O)C(C)(C)C
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C
• InChI: InChI=1S/C20H24ClFN4O2/c1-20(2,3)19(28)24-17-6-9-23-26(17)14-7-10-25(11-8-14)18(27)15-5-4-13(21)12-16(15)22/h4-6,9,12,14H,7-8,10-11H2,1-3H3,(H,24,28)
• InChIKey: OXIGCDZPZDVSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide
• IUPAC传统名: N-{2-[1-(4-chloro-2-fluorobenzoyl)piperidin-4-yl]pyrazol-3-yl}-2,2-dimethylpropanamide
• 别名: N-{1-[1-(4-chloro-2-fluorobenzoyl)-4-piperidinyl]-1H-pyrazol-5-yl}-2,2-dimethylpropanamide

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3821914
• LogD (pH = 7.4): 3.382264
• Log P: 3.382265
• 摩尔折射率: 118.1941 cm^3
• 极化性: 40.070408 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -6.65
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4