3-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1-[(5-ethylpyridin-2-yl)methyl]-1-methylurea

• ChemBase编号: 861143
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nn(nn1)CC)c1cc(NC(=O)N(Cc2ncc(cc2)CC)C)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)Nc1cccc(c1)c1nnn(n1)CC)C
• InChI: InChI=1S/C19H23N7O/c1-4-14-9-10-17(20-12-14)13-25(3)19(27)21-16-8-6-7-15(11-16)18-22-24-26(5-2)23-18/h6-12H,4-5,13H2,1-3H3,(H,21,27)
• InChIKey: ZGRSYLOLRKTDJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]-1-[(5-ethylpyridin-2-yl)methyl]-1-methylurea
• IUPAC传统名: 3-[3-(2-ethyl-1,2,3,4-tetrazol-5-yl)phenyl]-1-[(5-ethylpyridin-2-yl)methyl]-1-methylurea
• 别名: N-[(5-ethylpyridin-2-yl)methyl]-N'-[3-(2-ethyl-2H-tetrazol-5-yl)phenyl]-N-methylurea

理论计算性质

JChem

• Acid pKa: 13.071518
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5909908
• LogD (pH = 7.4): 3.639356
• Log P: 3.640012
• 摩尔折射率: 128.2936 cm^3
• 极化性: 39.41837 Å^3
• 极化表面积: 88.83 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: 2.29
• LOG S: -2.52
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6