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

• ChemBase编号: 552870
• 分子式: C20H26FN5O2
• 平均质量: 387.4511432
• 单一同位素质量: 387.20705332
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1OCCC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1CCCO1)Nc1cccc(c1)F
• InChI: InChI=1S/C20H26FN5O2/c21-15-3-1-4-16(13-15)23-20(27)24-19-6-9-22-26(19)17-7-10-25(11-8-17)14-18-5-2-12-28-18/h1,3-4,6,9,13,17-18H,2,5,7-8,10-12,14H2,(H2,23,24,27)
• InChIKey: DBKJDVFWCRQUNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.342175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8476585
• LogD (pH = 7.4): 0.83609444
• Log P: 2.2239034
• 摩尔折射率: 118.1317 cm^3
• 极化性: 39.68962 Å^3
• 极化表面积: 71.42 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: 2
• Log P: 2.57
• LOG S: -4.22
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 5