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

• ChemBase编号: 795268
• 分子式: C16H20N8O2
• 平均质量: 356.3824
• 单一同位素质量: 356.17092192
• SMILES: n1(nnnc1)c1cc(c(NC(=O)NC(CCn2nccc2)C)cc1)OC
• Canonical SMILES: COc1cc(ccc1NC(=O)NC(CCn1cccn1)C)n1cnnn1
• InChI: InChI=1S/C16H20N8O2/c1-12(6-9-23-8-3-7-18-23)19-16(25)20-14-5-4-13(10-15(14)26-2)24-11-17-21-22-24/h3-5,7-8,10-12H,6,9H2,1-2H3,(H2,19,20,25)
• InChIKey: IIABONHKDDTJJG-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-[4-(1H-pyrazol-1-yl)butan-2-yl]urea
• IUPAC传统名: 1-[2-methoxy-4-(1,2,3,4-tetrazol-1-yl)phenyl]-3-[4-(pyrazol-1-yl)butan-2-yl]urea
• 别名: N-[2-methoxy-4-(1H-tetrazol-1-yl)phenyl]-N'-[1-methyl-3-(1H-pyrazol-1-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.509919
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6868193
• LogD (pH = 7.4): 0.68695056
• Log P: 0.68695545
• 摩尔折射率: 110.1691 cm^3
• 极化性: 36.165554 Å^3
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.4
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 7