1-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]urea

• ChemBase编号: 692223
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: n1(nnnc1C)c1ccc(NC(=O)NC(c2n(ncc2)C)CC)cc1
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C16H20N8O/c1-4-14(15-9-10-17-23(15)3)19-16(25)18-12-5-7-13(8-6-12)24-11(2)20-21-22-24/h5-10,14H,4H2,1-3H3,(H2,18,19,25)
• InChIKey: WXAOJATUGPTSHC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.471215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2729049
• LogD (pH = 7.4): 1.2730062
• Log P: 1.2730075
• 摩尔折射率: 108.2063 cm^3
• 极化性: 35.300182 Å^3
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.9
• LOG S: -2.45
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5