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

• ChemBase编号: 746194
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)N(Cc1nc(no1)C)CC
• Canonical SMILES: CCN(C(=O)Nc1n(C)nc(c1c1ccccc1OC)C)Cc1onc(n1)C
• InChI: InChI=1S/C19H24N6O3/c1-6-25(11-16-20-13(3)23-28-16)19(26)21-18-17(12(2)22-24(18)4)14-9-7-8-10-15(14)27-5/h7-10H,6,11H2,1-5H3,(H,21,26)
• InChIKey: AIWCUDHUIUDXCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.893641
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0574663
• LogD (pH = 7.4): 2.057738
• Log P: 2.0577428
• 摩尔折射率: 117.6674 cm^3
• 极化性: 40.312992 Å^3
• 极化表面积: 98.31 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: 6
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.63
• 极化表面积: 98.31 Å^2
• 可自由旋转的化学键: 6