1-[3-(3-ethylphenoxy)propyl]-1-methyl-3-(1-methyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 629781
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: C(=O)(Nc1cn(nc1)C)N(CCCOc1cc(ccc1)CC)C
• Canonical SMILES: CCc1cccc(c1)OCCCN(C(=O)Nc1cnn(c1)C)C
• InChI: InChI=1S/C17H24N4O2/c1-4-14-7-5-8-16(11-14)23-10-6-9-20(2)17(22)19-15-12-18-21(3)13-15/h5,7-8,11-13H,4,6,9-10H2,1-3H3,(H,19,22)
• InChIKey: SMBUIHXIRDBLBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-ethylphenoxy)propyl]-1-methyl-3-(1-methyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[3-(3-ethylphenoxy)propyl]-1-methyl-3-(1-methylpyrazol-4-yl)urea
• 别名: N-[3-(3-ethylphenoxy)propyl]-N-methyl-N'-(1-methyl-1H-pyrazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.330003
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4146001
• LogD (pH = 7.4): 2.4145734
• Log P: 2.4146223
• 摩尔折射率: 103.3543 cm^3
• 极化性: 34.3188 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.61
• LOG S: -3.74
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7