3-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-1-methyl-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]urea

• ChemBase编号: 706879
• 分子式: C16H24N6O2
• 平均质量: 332.40076
• 单一同位素质量: 332.19607404
• SMILES: c1(NC(=O)N(Cc2nnc(o2)C)C)n(ncc1)CC1CCCCC1
• Canonical SMILES: O=C(N(Cc1nnc(o1)C)C)Nc1ccnn1CC1CCCCC1
• InChI: InChI=1S/C16H24N6O2/c1-12-19-20-15(24-12)11-21(2)16(23)18-14-8-9-17-22(14)10-13-6-4-3-5-7-13/h8-9,13H,3-7,10-11H2,1-2H3,(H,18,23)
• InChIKey: BCQVBOLBAGHZQZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.220146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.858275
• LogD (pH = 7.4): 0.85833967
• Log P: 0.85834116
• 摩尔折射率: 102.5987 cm^3
• 极化性: 33.610447 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.24
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5