1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 754499
• 分子式: C14H22N6O3
• 平均质量: 322.36288
• 单一同位素质量: 322.17533859
• SMILES: c1(NC(=O)N(Cc2nc(no2)CCOC)C)n(ncc1)C(C)C
• Canonical SMILES: COCCc1noc(n1)CN(C(=O)Nc1ccnn1C(C)C)C
• InChI: InChI=1S/C14H22N6O3/c1-10(2)20-12(5-7-15-20)17-14(21)19(3)9-13-16-11(18-23-13)6-8-22-4/h5,7,10H,6,8-9H2,1-4H3,(H,17,21)
• InChIKey: WTXUWNKWMJASOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methyl-3-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 3-(2-isopropylpyrazol-3-yl)-1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-methylurea
• 别名: N'-(1-isopropyl-1H-pyrazol-5-yl)-N-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.201041
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.76778716
• LogD (pH = 7.4): 0.7678484
• Log P: 0.7678498
• 摩尔折射率: 97.0481 cm^3
• 极化性: 31.403643 Å^3
• 极化表面积: 98.31 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: 6
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.02
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7