1-butyl-3-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 516967
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)N(Cc2cnccc2)CCCC)cc1
• Canonical SMILES: CCCCN(C(=O)Nc1ccc(cc1)n1nc(cc1C)C)Cc1cccnc1
• InChI: InChI=1S/C22H27N5O/c1-4-5-13-26(16-19-7-6-12-23-15-19)22(28)24-20-8-10-21(11-9-20)27-18(3)14-17(2)25-27/h6-12,14-15H,4-5,13,16H2,1-3H3,(H,24,28)
• InChIKey: MKWPZKJXJBKHLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-butyl-3-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 1-butyl-3-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(pyridin-3-ylmethyl)urea
• 别名: N-butyl-N'-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 14.586398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4986684
• LogD (pH = 7.4): 3.571187
• Log P: 3.5722125
• 摩尔折射率: 113.8233 cm^3
• 极化性: 43.00887 Å^3
• 极化表面积: 63.05 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: 3.65
• LOG S: -3.77
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 7