1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

• ChemBase编号: 726351
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C1(CC1)(Cn1nccc1)CNC(=O)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C19H24N4O2/c1-15(2)12-25-17-7-4-3-6-16(17)22-18(24)20-13-19(8-9-19)14-23-11-5-10-21-23/h3-7,10-11H,1,8-9,12-14H2,2H3,(H2,20,22,24)
• InChIKey: ZPTCKPLGBBQQRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• IUPAC传统名: 1-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}urea
• 别名: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N'-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.9840555
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7153819
• LogD (pH = 7.4): 2.715504
• Log P: 2.7155166
• 摩尔折射率: 109.2172 cm^3
• 极化性: 37.184837 Å^3
• 极化表面积: 68.18 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: 3
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.23
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8