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

• ChemBase编号: 509148
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: n1nn(cn1)CCC(=O)N1CCN(Cc2ccncc2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1ccncc1)CCn1cnnn1
• InChI: InChI=1S/C15H21N7O/c23-15(4-9-22-13-17-18-19-22)21-8-1-7-20(10-11-21)12-14-2-5-16-6-3-14/h2-3,5-6,13H,1,4,7-12H2
• InChIKey: XKHFVFIJKSTVBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.9175515
• LogD (pH = 7.4): -1.2599534
• Log P: -0.8780027
• 摩尔折射率: 99.3054 cm^3
• 极化性: 32.693867 Å^3
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.5
• LOG S: -1.08
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 5