[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase编号: 627837
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1ccc(c2nn[nH]n2)cc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1ccc(cc1)c1nn[nH]n1
• InChI: InChI=1S/C19H27N7O/c1-5-26-15(3)18(14(2)22-26)13-25(10-11-27-4)12-16-6-8-17(9-7-16)19-20-23-24-21-19/h6-9H,5,10-13H2,1-4H3,(H,20,21,23,24)
• InChIKey: FHVGXELLKWPBAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl){[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-[4-(2H-tetrazol-5-yl)benzyl]ethanamine

理论计算性质

JChem

• Acid pKa: 7.548661
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5226128
• LogD (pH = 7.4): 2.0223303
• Log P: 1.8571798
• 摩尔折射率: 131.0122 cm^3
• 极化性: 40.605762 Å^3
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.92
• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 9