3-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1-[3-(2-ethyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea

• ChemBase编号: 639626
• 分子式: C17H23N9O
• 平均质量: 369.42422
• 单一同位素质量: 369.2025564
• SMILES: c1(nn(nn1)CC)c1cc(NC(=O)NCCCn2nc(nc2C)C)ccc1
• Canonical SMILES: CCn1nnc(n1)c1cccc(c1)NC(=O)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C17H23N9O/c1-4-26-23-16(21-24-26)14-7-5-8-15(11-14)20-17(27)18-9-6-10-25-13(3)19-12(2)22-25/h5,7-8,11H,4,6,9-10H2,1-3H3,(H2,18,20,27)
• InChIKey: QUWQAMOAMHMKSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.240635
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.1249328
• LogD (pH = 7.4): 2.1258712
• Log P: 2.1258838
• 摩尔折射率: 137.9182 cm^3
• 极化性: 38.041668 Å^3
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.12
• LOG S: -2.85
• 极化表面积: 115.44 Å^2
• 可自由旋转的化学键: 7