1-(3-cyano-4-ethoxyphenyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-methylpropyl)urea

• ChemBase编号: 762282
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: C(=O)(N(Cc1cn(nc1)C)CC(C)C)Nc1cc(C#N)c(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1C#N)NC(=O)N(Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C19H25N5O2/c1-5-26-18-7-6-17(8-16(18)9-20)22-19(25)24(11-14(2)3)13-15-10-21-23(4)12-15/h6-8,10,12,14H,5,11,13H2,1-4H3,(H,22,25)
• InChIKey: YOYFXYWDLGJABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyano-4-ethoxyphenyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-methylpropyl)urea
• IUPAC传统名: 1-(3-cyano-4-ethoxyphenyl)-3-(2-methylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N'-(3-cyano-4-ethoxyphenyl)-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.61322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7765517
• LogD (pH = 7.4): 2.7766306
• Log P: 2.776632
• 摩尔折射率: 113.5847 cm^3
• 极化性: 38.067554 Å^3
• 极化表面积: 83.18 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: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.51
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 7