1-(butan-2-yl)-3-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-1-(pyridin-4-ylmethyl)urea

• ChemBase编号: 740729
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(NC(=O)N(Cc2ccncc2)C(CC)C)n(nc(c1)C)CCC(C)C
• Canonical SMILES: CCC(N(C(=O)Nc1cc(nn1CCC(C)C)C)Cc1ccncc1)C
• InChI: InChI=1S/C20H31N5O/c1-6-17(5)24(14-18-7-10-21-11-8-18)20(26)22-19-13-16(4)23-25(19)12-9-15(2)3/h7-8,10-11,13,15,17H,6,9,12,14H2,1-5H3,(H,22,26)
• InChIKey: LNSRMKPVYFKPLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-3-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-1-(pyridin-4-ylmethyl)urea
• IUPAC传统名: 3-[5-methyl-2-(3-methylbutyl)pyrazol-3-yl]-1-(pyridin-4-ylmethyl)-1-(sec-butyl)urea
• 别名: N-(sec-butyl)-N'-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-N-(pyridin-4-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 13.197713
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2767818
• LogD (pH = 7.4): 3.3852813
• Log P: 3.3869083
• 摩尔折射率: 116.7086 cm^3
• 极化性: 40.099136 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.64
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8