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

• ChemBase编号: 442831
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1c(onc1C)c1ccc(NC(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)cc1
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Nc1ccc(cc1)c1onc(n1)C
• InChI: InChI=1S/C19H24N6O2/c1-12-20-17(27-24-12)13-6-8-14(9-7-13)21-18(26)25(5)11-15-10-16(23-22-15)19(2,3)4/h6-10H,11H2,1-5H3,(H,21,26)(H,22,23)
• InChIKey: GQFOHCAEEVOWIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.696232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7720928
• LogD (pH = 7.4): 3.7726464
• Log P: 3.7726555
• 摩尔折射率: 116.2046 cm^3
• 极化性: 39.029987 Å^3
• 极化表面积: 99.94 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: 5
• 质子供体: 2
• Log P: 2.69
• LOG S: -4.18
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5