3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-[4-(oxolan-2-yl)butyl]urea

• ChemBase编号: 377580
• 分子式: C17H30N4O2
• 平均质量: 322.4457
• 单一同位素质量: 322.23687622
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)NCCCCC1OCCC1
• Canonical SMILES: O=C(Nc1cc(nn1C)C(C)(C)C)NCCCCC1CCCO1
• InChI: InChI=1S/C17H30N4O2/c1-17(2,3)14-12-15(21(4)20-14)19-16(22)18-10-6-5-8-13-9-7-11-23-13/h12-13H,5-11H2,1-4H3,(H2,18,19,22)
• InChIKey: OVYWKFIBXLXDMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-1-[4-(oxolan-2-yl)butyl]urea
• IUPAC传统名: 3-(5-tert-butyl-2-methylpyrazol-3-yl)-1-[4-(oxolan-2-yl)butyl]urea
• 别名: N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)-N'-[4-(tetrahydrofuran-2-yl)butyl]urea

理论计算性质

JChem

• Acid pKa: 13.3385935
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9893432
• LogD (pH = 7.4): 2.9896204
• Log P: 2.9896245
• 摩尔折射率: 103.3107 cm^3
• 极化性: 35.064617 Å^3
• 极化表面积: 68.18 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: 3
• 质子供体: 2
• Log P: 2.54
• LOG S: -3.72
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7