3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[(3-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)urea

• ChemBase编号: 859468
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c1(NC(=O)N(Cc2cc(OCC)ccc2)CCO)n(ncc1)C1CCCC1
• Canonical SMILES: OCCN(C(=O)Nc1ccnn1C1CCCC1)Cc1cccc(c1)OCC
• InChI: InChI=1S/C20H28N4O3/c1-2-27-18-9-5-6-16(14-18)15-23(12-13-25)20(26)22-19-10-11-21-24(19)17-7-3-4-8-17/h5-6,9-11,14,17,25H,2-4,7-8,12-13,15H2,1H3,(H,22,26)
• InChIKey: LXBJLZFNESVCKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[(3-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)urea
• IUPAC传统名: 3-(2-cyclopentylpyrazol-3-yl)-1-[(3-ethoxyphenyl)methyl]-1-(2-hydroxyethyl)urea
• 别名: N'-(1-cyclopentyl-1H-pyrazol-5-yl)-N-(3-ethoxybenzyl)-N-(2-hydroxyethyl)urea

理论计算性质

JChem

• Acid pKa: 13.186843
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4300616
• LogD (pH = 7.4): 2.4301221
• Log P: 2.4301236
• 摩尔折射率: 116.0777 cm^3
• 极化性: 39.81782 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.31
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8