N-ethyl-4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidine-1-carboxamide

• ChemBase编号: 545353
• 分子式: C18H23FN6O2
• 平均质量: 374.4126232
• 单一同位素质量: 374.18665223
• SMILES: c1(n(ncc1)C1CCN(C(=O)NCC)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C18H23FN6O2/c1-2-20-18(27)24-10-7-15(8-11-24)25-16(6-9-21-25)23-17(26)22-14-5-3-4-13(19)12-14/h3-6,9,12,15H,2,7-8,10-11H2,1H3,(H,20,27)(H2,22,23,26)
• InChIKey: YSHSYJKYDQOCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidine-1-carboxamide
• IUPAC传统名: N-ethyl-4-(5-{[(3-fluorophenyl)carbamoyl]amino}pyrazol-1-yl)piperidine-1-carboxamide
• 别名: N-ethyl-4-[5-({[(3-fluorophenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.340875
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2790864
• LogD (pH = 7.4): 1.2790991
• Log P: 1.2791471
• 摩尔折射率: 112.4702 cm^3
• 极化性: 36.989212 Å^3
• 极化表面积: 91.29 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: 3
• Log P: 1.69
• LOG S: -6.0
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 3