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

• ChemBase编号: 669403
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: n1nn(cn1)CCCC(=O)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)CCCn1cnnn1
• InChI: InChI=1S/C16H23N7O/c24-16(3-1-10-23-14-18-19-20-23)22-9-2-8-21(11-12-22)13-15-4-6-17-7-5-15/h4-7,14H,1-3,8-13H2
• InChIKey: WRXVNTJZBOGZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• 别名: 1-(4-pyridinylmethyl)-4-[4-(1H-tetrazol-1-yl)butanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.6288908
• LogD (pH = 7.4): -0.9712924
• Log P: -0.5893415
• 摩尔折射率: 104.0604 cm^3
• 极化性: 34.529095 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: -0.28
• LOG S: -1.37
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 6