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

• ChemBase编号: 786283
• 分子式: C19H26FN5OS
• 平均质量: 391.5060432
• 单一同位素质量: 391.1842097
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CSC)C)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CSCC(N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F)C
• InChI: InChI=1S/C19H26FN5OS/c1-14(13-27-2)24-10-7-17(8-11-24)25-18(6-9-21-25)23-19(26)22-16-5-3-4-15(20)12-16/h3-6,9,12,14,17H,7-8,10-11,13H2,1-2H3,(H2,22,23,26)
• InChIKey: ZATPMVDXNGEIDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-(1-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-(2-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(3-fluorophenyl)-N'-(1-{1-[1-methyl-2-(methylthio)ethyl]-4-piperidinyl}-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 11.343927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.26268992
• LogD (pH = 7.4): 1.2441971
• Log P: 3.0142584
• 摩尔折射率: 121.4217 cm^3
• 极化性: 40.92011 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -5.67
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 5