2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 429201
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N(Cc1ccncc1)CC
• Canonical SMILES: CCN(C(=O)Cn1nnnc1CN1CCCCCC1)Cc1ccncc1
• InChI: InChI=1S/C18H27N7O/c1-2-24(13-16-7-9-19-10-8-16)18(26)15-25-17(20-21-22-25)14-23-11-5-3-4-6-12-23/h7-10H,2-6,11-15H2,1H3
• InChIKey: FYYUDWNSOCIJJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-N-ethyl-N-(pyridin-4-ylmethyl)acetamide
• 别名: 2-[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]-N-ethyl-N-(4-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.6787455
• LogD (pH = 7.4): 0.565553
• Log P: 0.6442112
• 摩尔折射率: 113.0518 cm^3
• 极化性: 38.2003 Å^3
• 极化表面积: 80.04 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: 7
• 质子供体: 0
• Log P: 1.27
• LOG S: -0.22
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6