3-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]urea

• ChemBase编号: 858911
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(n(ncc1)CC1CCCCC1)NC(=O)NCC(c1ccc(cc1)O)O
• Canonical SMILES: O=C(Nc1ccnn1CC1CCCCC1)NCC(c1ccc(cc1)O)O
• InChI: InChI=1S/C19H26N4O3/c24-16-8-6-15(7-9-16)17(25)12-20-19(26)22-18-10-11-21-23(18)13-14-4-2-1-3-5-14/h6-11,14,17,24-25H,1-5,12-13H2,(H2,20,22,26)
• InChIKey: WZQFKDJQNCZLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]urea
• IUPAC传统名: 3-[2-(cyclohexylmethyl)pyrazol-3-yl]-1-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]urea
• 别名: N-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-N'-[2-hydroxy-2-(4-hydroxyphenyl)ethyl]urea

理论计算性质

JChem

• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.471543
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.5229814
• LogD (pH = 7.4): 2.5194468
• Log P: 2.523094
• 摩尔折射率: 110.9521 cm^3
• 极化性: 37.908344 Å^3

Provided by Chembridge

• 极化表面积: 99.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 4
• Log P: 2.95
• LOG S: -3.75