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

• ChemBase编号: 438046
• 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)N(CCc2cn(nc2)C)C)cc1
• Canonical SMILES: O=C(N(CCc1cnn(c1)C)C)Nc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C16H20N8O/c1-12-19-20-21-24(12)15-6-4-14(5-7-15)18-16(25)22(2)9-8-13-10-17-23(3)11-13/h4-7,10-11H,8-9H2,1-3H3,(H,18,25)
• InChIKey: UTQCNXMJOYQSHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416942
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.926144
• LogD (pH = 7.4): 0.9262449
• Log P: 0.9262462
• 摩尔折射率: 109.0377 cm^3
• 极化性: 35.301563 Å^3
• 极化表面积: 93.76 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: 1
• Log P: 0.3
• LOG S: -3.25
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5