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

• ChemBase编号: 614915
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NCc2cc(n[nH]2)C(C)(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCc1[nH]nc(c1)C(C)(C)C)c1nnc(o1)C
• InChI: InChI=1S/C19H24N6O3/c1-11-22-25-17(28-11)12-6-7-15(27-5)14(8-12)21-18(26)20-10-13-9-16(24-23-13)19(2,3)4/h6-9H,10H2,1-5H3,(H,23,24)(H2,20,21,26)
• InChIKey: FZBKHKYPVIFFHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.797709
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9516915
• LogD (pH = 7.4): 1.9522314
• Log P: 1.952255
• 摩尔折射率: 117.8969 cm^3
• 极化性: 39.72974 Å^3
• 极化表面积: 117.96 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: 6
• 质子供体: 3
• Log P: 1.52
• LOG S: -3.3
• 极化表面积: 117.96 Å^2
• 可自由旋转的化学键: 6