1-[1-(1-methyl-1H-imidazol-2-yl)butyl]-3-[1-(2-methylpropyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 697382
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: c1(n(ncc1)CC(C)C)NC(=O)NC(c1n(ccn1)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)Nc1ccnn1CC(C)C
• InChI: InChI=1S/C16H26N6O/c1-5-6-13(15-17-9-10-21(15)4)19-16(23)20-14-7-8-18-22(14)11-12(2)3/h7-10,12-13H,5-6,11H2,1-4H3,(H2,19,20,23)
• InChIKey: ADJCYUOSFOJZCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-1H-imidazol-2-yl)butyl]-3-[1-(2-methylpropyl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-[1-(1-methylimidazol-2-yl)butyl]-3-[2-(2-methylpropyl)pyrazol-3-yl]urea
• 别名: N-(1-isobutyl-1H-pyrazol-5-yl)-N'-[1-(1-methyl-1H-imidazol-2-yl)butyl]urea

理论计算性质

JChem

• Acid pKa: 13.292422
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7917435
• LogD (pH = 7.4): 2.286197
• Log P: 2.3012419
• 摩尔折射率: 101.8053 cm^3
• 极化性: 34.143948 Å^3
• 极化表面积: 76.77 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: 2.34
• LOG S: -3.52
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7