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

• ChemBase编号: 407825
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: n1(nnnc1)c1cc(NC(=O)NC(c2n(ncc2)C)COC)c(cc1)C
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1cc(ccc1C)n1cnnn1
• InChI: InChI=1S/C16H20N8O2/c1-11-4-5-12(24-10-17-21-22-24)8-13(11)19-16(25)20-14(9-26-3)15-6-7-18-23(15)2/h4-8,10,14H,9H2,1-3H3,(H2,19,20,25)
• InChIKey: BANWQJAYWIXJBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.36909
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.7369576
• LogD (pH = 7.4): 0.7370566
• Log P: 0.7370583
• 摩尔折射率: 110.5777 cm^3
• 极化性: 36.02386 Å^3
• 极化表面积: 111.78 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: 6
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.36
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 6