1-[1-(cyclohex-1-en-1-yl)ethyl]-3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}urea

• ChemBase编号: 326814
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: n1(ncc(c1)NC(=O)NC(C1=CCCCC1)C)Cc1cc(F)ccc1
• Canonical SMILES: O=C(NC(C1=CCCCC1)C)Nc1cnn(c1)Cc1cccc(c1)F
• InChI: InChI=1S/C19H23FN4O/c1-14(16-7-3-2-4-8-16)22-19(25)23-18-11-21-24(13-18)12-15-6-5-9-17(20)10-15/h5-7,9-11,13-14H,2-4,8,12H2,1H3,(H2,22,23,25)
• InChIKey: YQKYCPPAFWLMEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohex-1-en-1-yl)ethyl]-3-{1-[(3-fluorophenyl)methyl]-1H-pyrazol-4-yl}urea
• IUPAC传统名: 1-[1-(cyclohex-1-en-1-yl)ethyl]-3-{1-[(3-fluorophenyl)methyl]pyrazol-4-yl}urea
• 别名: N-(1-cyclohex-1-en-1-ylethyl)-N'-[1-(3-fluorobenzyl)-1H-pyrazol-4-yl]urea

理论计算性质

JChem

• Acid pKa: 11.38187
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.5993357
• LogD (pH = 7.4): 3.599311
• Log P: 3.5993543
• 摩尔折射率: 109.1636 cm^3
• 极化性: 36.09131 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 3.98
• LOG S: -5.1
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5