3-[1-(1-cyclohexylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(3-fluorophenyl)urea

• ChemBase编号: 338578
• 分子式: C21H28FN5O
• 平均质量: 385.4783232
• 单一同位素质量: 385.22778876
• SMILES: c1(n(ncc1)C1CCN(CC1)C1CCCCC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C1CCCCC1)Nc1cccc(c1)F
• InChI: InChI=1S/C21H28FN5O/c22-16-5-4-6-17(15-16)24-21(28)25-20-9-12-23-27(20)19-10-13-26(14-11-19)18-7-2-1-3-8-18/h4-6,9,12,15,18-19H,1-3,7-8,10-11,13-14H2,(H2,24,25,28)
• InChIKey: MULPNUIPMLHXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-cyclohexylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(3-fluorophenyl)urea
• IUPAC传统名: 3-[2-(1-cyclohexylpiperidin-4-yl)pyrazol-3-yl]-1-(3-fluorophenyl)urea
• 别名: N-[1-(1-cyclohexyl-4-piperidinyl)-1H-pyrazol-5-yl]-N'-(3-fluorophenyl)urea

理论计算性质

JChem

• Acid pKa: 11.356905
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.15345362
• LogD (pH = 7.4): 1.1334617
• Log P: 3.4173644
• 摩尔折射率: 120.8912 cm^3
• 极化性: 40.807014 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.61
• LOG S: -6.13
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 4