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

• ChemBase编号: 748373
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: n1(nnnc1)c1cc(NC(=O)NC(Cc2[nH]nc(c2)C)C)c(c(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)Nc1cc(cc(c1C)C)n1cnnn1
• InChI: InChI=1S/C17H22N8O/c1-10-5-15(25-9-18-23-24-25)8-16(13(10)4)20-17(26)19-11(2)6-14-7-12(3)21-22-14/h5,7-9,11H,6H2,1-4H3,(H,21,22)(H2,19,20,26)
• InChIKey: LUEAXZBQTHWRDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.41446
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.7205918
• LogD (pH = 7.4): 1.7218999
• Log P: 1.721917
• 摩尔折射率: 103.5649 cm^3
• 极化性: 37.065765 Å^3
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.0
• LOG S: -3.49
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 5