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

• ChemBase编号: 455775
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: C(=O)(Nc1cc(C#N)ccc1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: N#Cc1cccc(c1)NC(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C16H19N5O/c1-20(8-4-6-14-11-18-21(2)12-14)16(22)19-15-7-3-5-13(9-15)10-17/h3,5,7,9,11-12H,4,6,8H2,1-2H3,(H,19,22)
• InChIKey: GFSUSXMTDSFKLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0816965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.066318
• LogD (pH = 7.4): 2.0664198
• Log P: 2.066422
• 摩尔折射率: 97.9847 cm^3
• 极化性: 31.862652 Å^3
• 极化表面积: 73.95 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: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.05
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 5