1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-1-methylurea

• ChemBase编号: 381498
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(NC(=O)N(Cc2nc(on2)CC)C)n(ncc1)Cc1c(OC)cccc1
• Canonical SMILES: CCc1onc(n1)CN(C(=O)Nc1ccnn1Cc1ccccc1OC)C
• InChI: InChI=1S/C18H22N6O3/c1-4-17-20-15(22-27-17)12-23(2)18(25)21-16-9-10-19-24(16)11-13-7-5-6-8-14(13)26-3/h5-10H,4,11-12H2,1-3H3,(H,21,25)
• InChIKey: RLNFNHNSPDPSDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-1-methylurea
• IUPAC传统名: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-{2-[(2-methoxyphenyl)methyl]pyrazol-3-yl}-1-methylurea
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N'-[1-(2-methoxybenzyl)-1H-pyrazol-5-yl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.19015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2250273
• LogD (pH = 7.4): 2.225086
• Log P: 2.2250874
• 摩尔折射率: 112.4306 cm^3
• 极化性: 37.23938 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: 1.35
• LOG S: -3.05
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 7