3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-ethyl-1-[3-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

• ChemBase编号: 425248
• 分子式: C17H20N8O2
• 平均质量: 368.3931
• 单一同位素质量: 368.17092192
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N(Cc2nc(on2)C2CC2)CC)ccc1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)c1nnn(n1)C)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C17H20N8O2/c1-3-25(10-14-19-16(27-22-14)11-7-8-11)17(26)18-13-6-4-5-12(9-13)15-20-23-24(2)21-15/h4-6,9,11H,3,7-8,10H2,1-2H3,(H,18,26)
• InChIKey: WLXFCPZAZRBODL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.041543
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0135887
• LogD (pH = 7.4): 3.0135877
• Log P: 3.0135887
• 摩尔折射率: 123.2972 cm^3
• 极化性: 36.613033 Å^3
• 极化表面积: 114.86 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: 7
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.49
• 极化表面积: 114.86 Å^2
• 可自由旋转的化学键: 6