3-[4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]propanamide

• ChemBase编号: 752587
• 分子式: C18H23FN6O2
• 平均质量: 374.4126232
• 单一同位素质量: 374.18665223
• SMILES: c1(n(ncc1)C1CCN(CCC(=O)N)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CCC(=O)N)Nc1cccc(c1)F
• InChI: InChI=1S/C18H23FN6O2/c19-13-2-1-3-14(12-13)22-18(27)23-17-4-8-21-25(17)15-5-9-24(10-6-15)11-7-16(20)26/h1-4,8,12,15H,5-7,9-11H2,(H2,20,26)(H2,22,23,27)
• InChIKey: QSWNBKOUFNSOEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(5-{[(3-fluorophenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]propanamide
• IUPAC传统名: 3-[4-(5-{[(3-fluorophenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]propanamide
• 别名: 3-{4-[5-({[(3-fluorophenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]piperidin-1-yl}propanamide

理论计算性质

JChem

• Acid pKa: 11.3429985
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.4901145
• LogD (pH = 7.4): -0.8990839
• Log P: 0.7133677
• 摩尔折射率: 112.4832 cm^3
• 极化性: 37.285442 Å^3
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.95
• LOG S: -2.74
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 6