3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[4-(1H-imidazol-1-yl)phenyl]urea

• ChemBase编号: 342863
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)Nc1ccc(n2cncc2)cc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1ccc(cc1)n1ccnc1)C
• InChI: InChI=1S/C19H24N6O/c1-4-10-25-15(3)18(14(2)23-25)12-21-19(26)22-16-5-7-17(8-6-16)24-11-9-20-13-24/h5-9,11,13H,4,10,12H2,1-3H3,(H2,21,22,26)
• InChIKey: AMJHPYKVOXWDPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-[4-(1H-imidazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-[4-(imidazol-1-yl)phenyl]urea
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-N'-[4-(1H-imidazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.8913765
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7495769
• LogD (pH = 7.4): 2.1942735
• Log P: 2.2268462
• 摩尔折射率: 124.9726 cm^3
• 极化性: 38.792103 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -3.97
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6