3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1-[3-(1H-pyrazol-1-yl)phenyl]urea

• ChemBase编号: 426109
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: n1c(cc([nH]1)CN(C(=O)Nc1cc(n2nccc2)ccc1)C)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H24N6O/c1-19(2,3)17-12-15(22-23-17)13-24(4)18(26)21-14-7-5-8-16(11-14)25-10-6-9-20-25/h5-12H,13H2,1-4H3,(H,21,26)(H,22,23)
• InChIKey: VBSWUTIZZDVJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1-[3-(1H-pyrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-3-methyl-1-[3-(pyrazol-1-yl)phenyl]urea
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-N'-[3-(1H-pyrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.140234
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.289527
• LogD (pH = 7.4): 3.2901375
• Log P: 3.290146
• 摩尔折射率: 104.2242 cm^3
• 极化性: 38.9448 Å^3
• 极化表面积: 78.84 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: 2
• Log P: 2.41
• LOG S: -3.83
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 5