1-[3-(furan-2-yl)-3-phenylpropyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 377632
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCCC(c1occc1)c1ccccc1
• Canonical SMILES: COc1nn(c(c1NC(=O)NCCC(c1ccco1)c1ccccc1)C)C
• InChI: InChI=1S/C20H24N4O3/c1-14-18(19(26-3)23-24(14)2)22-20(25)21-12-11-16(17-10-7-13-27-17)15-8-5-4-6-9-15/h4-10,13,16H,11-12H2,1-3H3,(H2,21,22,25)
• InChIKey: WMTAAEMIBLGTMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(furan-2-yl)-3-phenylpropyl]-3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[3-(furan-2-yl)-3-phenylpropyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
• 别名: N-[3-(2-furyl)-3-phenylpropyl]-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 10.41357
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0261006
• LogD (pH = 7.4): 3.0257134
• Log P: 3.0261133
• 摩尔折射率: 116.4043 cm^3
• 极化性: 38.941833 Å^3
• 极化表面积: 81.32 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: 2
• Log P: 3.45
• LOG S: -4.83
• 极化表面积: 81.32 Å^2
• 可自由旋转的化学键: 7