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

• ChemBase编号: 722395
• 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)CCN)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: NCCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C18H23FN6O2/c19-13-2-1-3-14(12-13)22-18(27)23-16-5-9-21-25(16)15-6-10-24(11-7-15)17(26)4-8-20/h1-3,5,9,12,15H,4,6-8,10-11,20H2,(H2,22,23,27)
• InChIKey: ZUVSFCYEARFDAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.343628
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5889895
• LogD (pH = 7.4): -1.3661249
• Log P: 0.34509152
• 摩尔折射率: 112.2073 cm^3
• 极化性: 37.361855 Å^3
• 极化表面积: 105.28 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: 1.4
• LOG S: -3.12
• 极化表面积: 105.28 Å^2
• 可自由旋转的化学键: 5