2-[5-(azepan-1-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one

• ChemBase编号: 380956
• 分子式: C21H32N8O
• 平均质量: 412.53178
• 单一同位素质量: 412.26990768
• SMILES: n1(c(nnn1)CN1CCCCCC1)CC(=O)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)Cn1nnnc1CN1CCCCCC1
• InChI: InChI=1S/C21H32N8O/c30-21(18-29-20(23-24-25-29)17-26-10-3-1-2-4-11-26)28-13-5-12-27(14-15-28)16-19-6-8-22-9-7-19/h6-9H,1-5,10-18H2
• InChIKey: VENGCLZBTKOLSO-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]-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethan-1-one
• IUPAC传统名: 2-[5-(azepan-1-ylmethyl)-1,2,3,4-tetrazol-1-yl]-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
• 别名: 1-{[5-(1-azepanylmethyl)-1H-tetrazol-1-yl]acetyl}-4-(4-pyridinylmethyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.982847
• LogD (pH = 7.4): -0.2201461
• Log P: 0.19448255
• 摩尔折射率: 129.2187 cm^3
• 极化性: 44.520027 Å^3
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.16
• LOG S: 0.5
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6