2-(5-tert-butyl-2H-1,2,3,4-tetrazol-2-yl)-N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 634399
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)OC)NC(=O)Cn1nc(nn1)C(C)(C)C
• Canonical SMILES: COc1ccc(cc1)n1nc(cc1NC(=O)Cn1nnc(n1)C(C)(C)C)C
• InChI: InChI=1S/C18H23N7O2/c1-12-10-15(25(21-12)13-6-8-14(27-5)9-7-13)19-16(26)11-24-22-17(20-23-24)18(2,3)4/h6-10H,11H2,1-5H3,(H,19,26)
• InChIKey: XLLQZXLKUAWKDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-tert-butyl-2H-1,2,3,4-tetrazol-2-yl)-N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(5-tert-butyl-1,2,3,4-tetrazol-2-yl)-N-[2-(4-methoxyphenyl)-5-methylpyrazol-3-yl]acetamide
• 别名: 2-(5-tert-butyl-2H-tetrazol-2-yl)-N-[1-(4-methoxyphenyl)-3-methyl-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 12.716487
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1084034
• LogD (pH = 7.4): 3.1086626
• Log P: 3.1086679
• 摩尔折射率: 114.5835 cm^3
• 极化性: 38.519905 Å^3
• 极化表面积: 99.75 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: 1
• Log P: 2.92
• LOG S: -4.38
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 6