4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase编号: 548062
• 分子式: C19H23FN6O2
• 平均质量: 386.4233232
• 单一同位素质量: 386.18665223
• SMILES: c1(n(ncc1)C1CCN(C(=O)NCC=C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: C=CCNC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C19H23FN6O2/c1-2-9-21-19(28)25-11-7-16(8-12-25)26-17(6-10-22-26)24-18(27)23-15-5-3-4-14(20)13-15/h2-6,10,13,16H,1,7-9,11-12H2,(H,21,28)(H2,23,24,27)
• InChIKey: DJGJFUSYBJNCGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-(5-{[(3-fluorophenyl)carbamoyl]amino}pyrazol-1-yl)-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• 别名: N-allyl-4-[5-({[(3-fluorophenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.340833
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6535282
• LogD (pH = 7.4): 1.653541
• Log P: 1.653589
• 摩尔折射率: 116.8843 cm^3
• 极化性: 38.570217 Å^3
• 极化表面积: 91.29 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: 3
• Log P: 1.85
• LOG S: -6.22
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 5