3-(1-benzyl-3-methyl-1H-pyrazol-5-yl)-1-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-methylurea

• ChemBase编号: 318471
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(n(nc(c1)C)Cc1ccccc1)NC(=O)N(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C1CCC1)C)Nc1cc(nn1Cc1ccccc1)C
• InChI: InChI=1S/C20H24N6O2/c1-14-11-18(26(23-14)12-15-7-4-3-5-8-15)22-20(27)25(2)13-17-21-19(28-24-17)16-9-6-10-16/h3-5,7-8,11,16H,6,9-10,12-13H2,1-2H3,(H,22,27)
• InChIKey: BHURJBUWAIBKGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.180897
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1078792
• LogD (pH = 7.4): 3.108359
• Log P: 3.1083658
• 摩尔折射率: 117.9322 cm^3
• 极化性: 39.401905 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.94
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6