1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclobutan-1-amine

• ChemBase编号: 322220
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C2(N)CCC2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C1(N)CCC1
• InChI: InChI=1S/C19H23FN4O/c20-15-4-1-3-14(11-15)16-12-22-23-17(16)13-5-9-24(10-6-13)18(25)19(21)7-2-8-19/h1,3-4,11-13H,2,5-10,21H2,(H,22,23)
• InChIKey: PLZVANRHSOTDDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}cyclobutan-1-amine
• IUPAC传统名: 1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}cyclobutan-1-amine
• 别名: 1-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)cyclobutanamine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.42
• 极化表面积: 75.01 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 13.982629
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.88041973
• LogD (pH = 7.4): 0.70460624
• Log P: 1.8385623
• 摩尔折射率: 95.2511 cm^3
• 极化性: 37.425255 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3