N-{1-[1-(4-chloro-3-fluorobenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-methylbutanamide

• ChemBase编号: 722421
• 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)c2cc(c(cc2)Cl)F)CC1)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C20H24ClFN4O2/c1-13(2)11-19(27)24-18-5-8-23-26(18)15-6-9-25(10-7-15)20(28)14-3-4-16(21)17(22)12-14/h3-5,8,12-13,15H,6-7,9-11H2,1-2H3,(H,24,27)
• InChIKey: PVJQTZXAEASBSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0147777
• LogD (pH = 7.4): 3.014851
• Log P: 3.0148523
• 摩尔折射率: 118.2682 cm^3
• 极化性: 40.09139 Å^3
• 极化表面积: 67.23 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: 2.58
• LOG S: -6.93
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4