1-[1-(4-hydroxyphenyl)ethyl]-3-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 628059
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(n(nc(c1)C)CCC(C)C)NC(=O)NC(c1ccc(cc1)O)C
• Canonical SMILES: CC(CCn1nc(cc1NC(=O)NC(c1ccc(cc1)O)C)C)C
• InChI: InChI=1S/C18H26N4O2/c1-12(2)9-10-22-17(11-13(3)21-22)20-18(24)19-14(4)15-5-7-16(23)8-6-15/h5-8,11-12,14,23H,9-10H2,1-4H3,(H2,19,20,24)
• InChIKey: PVXVQNSVQQQNLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.485598
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1974223
• LogD (pH = 7.4): 3.1944714
• Log P: 3.1980088
• 摩尔折射率: 106.6771 cm^3
• 极化性: 36.080402 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.52
• LOG S: -4.04
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6