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

• ChemBase编号: 716779
• 分子式: C17H22N8O2
• 平均质量: 370.40898
• 单一同位素质量: 370.18657198
• SMILES: n1(nnnc1)c1cc(NC(=O)NCCCc2c([nH]nc2C)C)cc(c1)OC
• Canonical SMILES: COc1cc(NC(=O)NCCCc2c(C)n[nH]c2C)cc(c1)n1cnnn1
• InChI: InChI=1S/C17H22N8O2/c1-11-16(12(2)22-21-11)5-4-6-18-17(26)20-13-7-14(9-15(8-13)27-3)25-10-19-23-24-25/h7-10H,4-6H2,1-3H3,(H,21,22)(H2,18,20,26)
• InChIKey: AQEQSCZLEPHAAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.84
• LOG S: -3.47
• 极化表面积: 122.64 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 3

JChem

• 摩尔折射率: 105.2897 cm^3
• 极化性: 37.844257 Å^3
• 极化表面积: 122.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.956516
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0702132
• LogD (pH = 7.4): 1.0736135
• Log P: 1.0736582