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

• ChemBase编号: 364778
• 分子式: C17H22N8O3
• 平均质量: 386.40838
• 单一同位素质量: 386.1814866
• SMILES: n1(nnnc1)c1cc(c(NC(=O)N(Cc2cn(nc2)C)CCOC)cc1)OC
• Canonical SMILES: COCCN(C(=O)Nc1ccc(cc1OC)n1cnnn1)Cc1cnn(c1)C
• InChI: InChI=1S/C17H22N8O3/c1-23-10-13(9-19-23)11-24(6-7-27-2)17(26)20-15-5-4-14(8-16(15)28-3)25-12-18-21-22-25/h4-5,8-10,12H,6-7,11H2,1-3H3,(H,20,26)
• InChIKey: WLVPFGBLVBJGCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3647995
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.3097931
• LogD (pH = 7.4): 0.30986804
• Log P: 0.30987352
• 摩尔折射率: 117.3487 cm^3
• 极化性: 38.64392 Å^3
• 极化表面积: 112.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.87
• 极化表面积: 112.22 Å^2
• 可自由旋转的化学键: 8