N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 655597
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: n1c(nnn1C)c1ccc(C(=O)N(Cc2cn(nc2)CC)CCOC)cc1
• Canonical SMILES: COCCN(C(=O)c1ccc(cc1)c1nnn(n1)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C18H23N7O2/c1-4-25-13-14(11-19-25)12-24(9-10-27-3)18(26)16-7-5-15(6-8-16)17-20-22-23(2)21-17/h5-8,11,13H,4,9-10,12H2,1-3H3
• InChIKey: RBQPGJOODYPOMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-[(1-ethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.7362602
• LogD (pH = 7.4): 1.7363344
• Log P: 1.7363354
• 摩尔折射率: 136.8161 cm^3
• 极化性: 38.34127 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.33
• LOG S: -3.48
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 8