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

• ChemBase编号: 533365
• 分子式: C17H21FN6O2
• 平均质量: 360.3860432
• 单一同位素质量: 360.17100216
• SMILES: c1(n(ncc1)C1CCN(C(=O)CN)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: NCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C17H21FN6O2/c18-12-2-1-3-13(10-12)21-17(26)22-15-4-7-20-24(15)14-5-8-23(9-6-14)16(25)11-19/h1-4,7,10,14H,5-6,8-9,11,19H2,(H2,21,22,26)
• InChIKey: JZHKDJXEQVYRNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(2-aminoacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-{2-[1-(2-aminoacetyl)piperidin-4-yl]pyrazol-3-yl}-1-(3-fluorophenyl)urea
• 别名: N-(3-fluorophenyl)-N'-[1-(1-glycylpiperidin-4-yl)-1H-pyrazol-5-yl]urea

理论计算性质

JChem

• Acid pKa: 11.3412695
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.3798985
• LogD (pH = 7.4): -0.69579846
• Log P: 0.108078785
• 摩尔折射率: 107.5079 cm^3
• 极化性: 35.532536 Å^3
• 极化表面积: 105.28 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: 1.23
• LOG S: -2.88
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 4