3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-[4-(furan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 524873
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: n1c(cc([nH]1)CNC(=O)Nc1ccc(OCc2occc2)cc1)C(C)(C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)OCc1ccco1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C20H24N4O3/c1-20(2,3)18-11-15(23-24-18)12-21-19(25)22-14-6-8-16(9-7-14)27-13-17-5-4-10-26-17/h4-11H,12-13H2,1-3H3,(H,23,24)(H2,21,22,25)
• InChIKey: QBXFZCUOAYMWFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-1-[4-(furan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1-[4-(furan-2-ylmethoxy)phenyl]urea
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N'-[4-(2-furylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.958822
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.607137
• LogD (pH = 7.4): 3.6076927
• Log P: 3.6077
• 摩尔折射率: 104.4325 cm^3
• 极化性: 39.01114 Å^3
• 极化表面积: 92.18 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: 3
• Log P: 3.13
• LOG S: -4.56
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 7