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

• ChemBase编号: 703974
• 分子式: C18H24N8O2
• 平均质量: 384.43556
• 单一同位素质量: 384.20222205
• SMILES: c1(nn(nn1)C)c1cc(NC(=O)N(Cc2cn(nc2)CC)CCOC)ccc1
• Canonical SMILES: COCCN(C(=O)Nc1cccc(c1)c1nnn(n1)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H24N8O2/c1-4-26-13-14(11-19-26)12-25(8-9-28-3)18(27)20-16-7-5-6-15(10-16)17-21-23-24(2)22-17/h5-7,10-11,13H,4,8-9,12H2,1-3H3,(H,20,27)
• InChIKey: SQXIRCZWCVEJCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044932
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0182083
• LogD (pH = 7.4): 2.0182815
• Log P: 2.0182834
• 摩尔折射率: 141.2774 cm^3
• 极化性: 39.68959 Å^3
• 极化表面积: 102.99 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: 6
• 质子供体: 1
• Log P: 0.77
• LOG S: -2.66
• 极化表面积: 102.99 Å^2
• 可自由旋转的化学键: 8