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

• ChemBase编号: 818468
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)N(CCCn2nc(cc2C)C)C)c(cc1)C
• Canonical SMILES: Cc1nnc(o1)c1ccc(c(c1)NC(=O)N(CCCn1nc(cc1C)C)C)C
• InChI: InChI=1S/C20H26N6O2/c1-13-7-8-17(19-23-22-16(4)28-19)12-18(13)21-20(27)25(5)9-6-10-26-15(3)11-14(2)24-26/h7-8,11-12H,6,9-10H2,1-5H3,(H,21,27)
• InChIKey: ZWNOJAKMDMZJNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.272424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5848716
• LogD (pH = 7.4): 1.5878918
• Log P: 1.587931
• 摩尔折射率: 132.4992 cm^3
• 极化性: 40.718945 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: 1.53
• LOG S: -3.29
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6