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

• ChemBase编号: 768162
• 分子式: C22H28FN5O
• 平均质量: 397.4890232
• 单一同位素质量: 397.22778876
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1CCC=CC1)Nc1cccc(c1)F
• InChI: InChI=1S/C22H28FN5O/c23-18-7-4-8-19(15-18)25-22(29)26-21-9-12-24-28(21)20-10-13-27(14-11-20)16-17-5-2-1-3-6-17/h1-2,4,7-9,12,15,17,20H,3,5-6,10-11,13-14,16H2,(H2,25,26,29)
• InChIKey: QFYOAASZSWRFTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.359513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.09968004
• LogD (pH = 7.4): 1.0262328
• Log P: 3.365045
• 摩尔折射率: 126.7386 cm^3
• 极化性: 42.400265 Å^3
• 极化表面积: 62.19 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: 3.84
• LOG S: -6.24
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5