1-methyl-1-[3-(1-methyl-1H-pyrazol-4-yl)propyl]-3-[1-(3-methylbutyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 550258
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: c1(NC(=O)N(CCCc2cn(nc2)C)C)n(ncc1)CCC(C)C
• Canonical SMILES: CC(CCn1nccc1NC(=O)N(CCCc1cnn(c1)C)C)C
• InChI: InChI=1S/C17H28N6O/c1-14(2)8-11-23-16(7-9-18-23)20-17(24)21(3)10-5-6-15-12-19-22(4)13-15/h7,9,12-14H,5-6,8,10-11H2,1-4H3,(H,20,24)
• InChIKey: OFZZTERIKRGURW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.25546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3382246
• LogD (pH = 7.4): 2.3383923
• Log P: 2.338395
• 摩尔折射率: 118.842 cm^3
• 极化性: 35.97634 Å^3
• 极化表面积: 67.98 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: 2.12
• LOG S: -3.44
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 8