1-[1-(2-fluorophenyl)piperidin-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 332186
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: c1(c(n(nc1C)C)C)NC(=O)NC1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C)NC1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C18H24FN5O/c1-12-17(13(2)23(3)22-12)21-18(25)20-14-8-10-24(11-9-14)16-7-5-4-6-15(16)19/h4-7,14H,8-11H2,1-3H3,(H2,20,21,25)
• InChIKey: GAMHGIPNMIIXSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-fluorophenyl)piperidin-4-yl]-3-(trimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[1-(2-fluorophenyl)piperidin-4-yl]-3-(trimethylpyrazol-4-yl)urea
• 别名: N-[1-(2-fluorophenyl)piperidin-4-yl]-N'-(1,3,5-trimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.398614
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9197395
• LogD (pH = 7.4): 1.9204555
• Log P: 1.9205066
• 摩尔折射率: 109.305 cm^3
• 极化性: 35.50352 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.12
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3