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

• ChemBase编号: 624871
• 分子式: C19H26FN5O2
• 平均质量: 375.4404432
• 单一同位素质量: 375.20705332
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCF)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: FCCCN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H26FN5O2/c1-27-17-6-3-2-5-16(17)22-19(26)23-18-7-11-21-25(18)15-8-13-24(14-9-15)12-4-10-20/h2-3,5-7,11,15H,4,8-10,12-14H2,1H3,(H2,22,23,26)
• InChIKey: DXBMFWLCNXOXDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.728601
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.410899
• LogD (pH = 7.4): 0.20354724
• Log P: 1.6570787
• 摩尔折射率: 115.5894 cm^3
• 极化性: 38.586765 Å^3
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.32
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6