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

• ChemBase编号: 695374
• 分子式: C19H20ClFN4O2
• 平均质量: 390.8391032
• 单一同位素质量: 390.1258818
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(c(cc2)F)Cl)CC1)NC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C19H20ClFN4O2/c20-15-11-13(3-4-16(15)21)19(27)24-9-6-14(7-10-24)25-17(5-8-22-25)23-18(26)12-1-2-12/h3-5,8,11-12,14H,1-2,6-7,9-10H2,(H,23,26)
• InChIKey: STOWFUSWDUBYCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3624506
• LogD (pH = 7.4): 2.3625238
• Log P: 2.362525
• 摩尔折射率: 111.8909 cm^3
• 极化性: 37.5505 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: 1.47
• LOG S: -6.68
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4