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

• ChemBase编号: 453056
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: n1c(nnn1C)c1ccc(NC(=O)NC(c2n(ncc2)C)COC)cc1
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)Nc1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C16H20N8O2/c1-23-14(8-9-17-23)13(10-26-3)19-16(25)18-12-6-4-11(5-7-12)15-20-22-24(2)21-15/h4-9,13H,10H2,1-3H3,(H2,18,19,25)
• InChIKey: ZBEHQRBUMSMWLW-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-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)phenyl]urea
• IUPAC传统名: 3-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]-1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)phenyl]urea
• 别名: N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]-N'-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.815146
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3691498
• LogD (pH = 7.4): 1.3692476
• Log P: 1.3692504
• 摩尔折射率: 131.1798 cm^3
• 极化性: 36.02171 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: 0.58
• LOG S: -2.29
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 6