3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea

• ChemBase编号: 748757
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1cc(OCC(=C)C)ccc1
• Canonical SMILES: CC(=C)COc1cccc(c1)NC(=O)N(C1CC1)Cc1cnn(c1)C
• InChI: InChI=1S/C19H24N4O2/c1-14(2)13-25-18-6-4-5-16(9-18)21-19(24)23(17-7-8-17)12-15-10-20-22(3)11-15/h4-6,9-11,17H,1,7-8,12-13H2,2-3H3,(H,21,24)
• InChIKey: APMRXWBOPWGSSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}urea
• IUPAC传统名: 3-cyclopropyl-1-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N-cyclopropyl-N'-{3-[(2-methylprop-2-en-1-yl)oxy]phenyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.950923
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.75952
• LogD (pH = 7.4): 2.7595983
• Log P: 2.7596004
• 摩尔折射率: 110.0262 cm^3
• 极化性: 37.099907 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: 2.82
• LOG S: -4.09
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7