3-(1-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(3-fluorophenyl)urea

• ChemBase编号: 588514
• 分子式: C22H27FN6O3
• 平均质量: 442.4865832
• 单一同位素质量: 442.21286697
• SMILES: c1(n(ncc1)C1CCN(C(=O)[C@H]2N(C(=O)C)CCC2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)C)Nc1cccc(c1)F
• InChI: InChI=1S/C22H27FN6O3/c1-15(30)28-11-3-6-19(28)21(31)27-12-8-18(9-13-27)29-20(7-10-24-29)26-22(32)25-17-5-2-4-16(23)14-17/h2,4-5,7,10,14,18-19H,3,6,8-9,11-13H2,1H3,(H2,25,26,32)/t19-/m0/s1
• InChIKey: CLUUXLDQILEEGQ-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}-1H-pyrazol-5-yl)-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-(2-{1-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperidin-4-yl}pyrazol-3-yl)-1-(3-fluorophenyl)urea
• 别名: N-{1-[1-(1-acetyl-L-prolyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(3-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.341001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7682946
• LogD (pH = 7.4): 0.7683072
• Log P: 0.7683552
• 摩尔折射率: 129.1347 cm^3
• 极化性: 43.71805 Å^3
• 极化表面积: 99.57 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: 5
• 质子供体: 2
• Log P: 0.84
• LOG S: -5.16
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 4