1-methyl-3-[3-methyl-1-(3-methylbutyl)-1H-pyrazol-5-yl]-1-[3-(oxolan-2-yl)propyl]urea

• ChemBase编号: 795376
• 分子式: C18H32N4O2
• 平均质量: 336.47228
• 单一同位素质量: 336.25252628
• SMILES: c1(NC(=O)N(CCCC2OCCC2)C)n(nc(c1)C)CCC(C)C
• Canonical SMILES: CC(CCn1nc(cc1NC(=O)N(CCCC1CCCO1)C)C)C
• InChI: InChI=1S/C18H32N4O2/c1-14(2)9-11-22-17(13-15(3)20-22)19-18(23)21(4)10-5-7-16-8-6-12-24-16/h13-14,16H,5-12H2,1-4H3,(H,19,23)
• InChIKey: ZPPYQHRNTXXUBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2451725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5795739
• LogD (pH = 7.4): 2.5801063
• Log P: 2.5801136
• 摩尔折射率: 108.3262 cm^3
• 极化性: 36.90359 Å^3
• 极化表面积: 59.39 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: 2.77
• LOG S: -4.02
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8