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

• ChemBase编号: 498677
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)Nc1cc(n2nnnc2)cc(c1)OC)C
• Canonical SMILES: COc1cc(NC(=O)NC(c2c(C)nn(c2C)C)C)cc(c1)n1cnnn1
• InChI: InChI=1S/C17H22N8O2/c1-10(16-11(2)21-24(4)12(16)3)19-17(26)20-13-6-14(8-15(7-13)27-5)25-9-18-22-23-25/h6-10H,1-5H3,(H2,19,20,26)
• InChIKey: AFUJNKWWXWELCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.911555
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.8786832
• LogD (pH = 7.4): 0.880653
• Log P: 0.8806795
• 摩尔折射率: 115.5685 cm^3
• 极化性: 37.764053 Å^3
• 极化表面积: 111.78 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: 6
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.92
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 5