N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase编号: 466761
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: c1(c(n(nc1C)CC)C)CN(C(=O)C1c2n(nnn2)CCCC1)CCOC
• Canonical SMILES: COCCN(C(=O)C1CCCCn2c1nnn2)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H29N7O2/c1-5-24-14(3)16(13(2)20-24)12-23(10-11-27-4)18(26)15-8-6-7-9-25-17(15)19-21-22-25/h15H,5-12H2,1-4H3
• InChIKey: YHAQZFXXQYNNBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC传统名: N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-N-(2-methoxyethyl)-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7581635
• LogD (pH = 7.4): 0.7600778
• Log P: 0.7601022
• 摩尔折射率: 127.0292 cm^3
• 极化性: 38.488613 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.29
• LOG S: -3.5
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7