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

• ChemBase编号: 521054
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NC(c1c(nn(c1C)CC)C)C
• Canonical SMILES: CCn1nc(c(c1C)C(NC(=O)Nc1c(OC)nn(c1C)C)C)C
• InChI: InChI=1S/C16H26N6O2/c1-8-22-11(4)13(10(3)19-22)9(2)17-16(23)18-14-12(5)21(6)20-15(14)24-7/h9H,8H2,1-7H3,(H2,17,18,23)
• InChIKey: PGMXSWPTIGRGAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.390629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4200609
• LogD (pH = 7.4): 1.4214969
• Log P: 1.421942
• 摩尔折射率: 117.7488 cm^3
• 极化性: 34.607395 Å^3
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.07
• 极化表面积: 86.0 Å^2
• 可自由旋转的化学键: 5