3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea

• ChemBase编号: 366158
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(NC(=O)N(CCc2cc(c(cc2)OC)OC)C)n(ncc1)C1CCCC1
• Canonical SMILES: COc1cc(CCN(C(=O)Nc2ccnn2C2CCCC2)C)ccc1OC
• InChI: InChI=1S/C20H28N4O3/c1-23(13-11-15-8-9-17(26-2)18(14-15)27-3)20(25)22-19-10-12-21-24(19)16-6-4-5-7-16/h8-10,12,14,16H,4-7,11,13H2,1-3H3,(H,22,25)
• InChIKey: WYYZEICYQPWPGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
• IUPAC传统名: 3-(2-cyclopentylpyrazol-3-yl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylurea
• 别名: N'-(1-cyclopentyl-1H-pyrazol-5-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.229814
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8943453
• LogD (pH = 7.4): 2.894406
• Log P: 2.8944075
• 摩尔折射率: 116.255 cm^3
• 极化性: 39.876595 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 3.03
• LOG S: -4.5
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7