1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one

• ChemBase编号: 782292
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1n[nH]c(n1)CC(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C1Cc2c(C1)cccc2)Cc1[nH]nnn1
• InChI: InChI=1S/C17H22N6O/c24-17(12-16-18-20-21-19-16)23-7-3-6-22(8-9-23)15-10-13-4-1-2-5-14(13)11-15/h1-2,4-5,15H,3,6-12H2,(H,18,19,20,21)
• InChIKey: YHMZWSZEKJRHFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]-2-(1H-1,2,3,4-tetrazol-5-yl)ethanone
• 别名: 1-(2,3-dihydro-1H-inden-2-yl)-4-(1H-tetrazol-5-ylacetyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 4.126017
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1240001
• LogD (pH = 7.4): -1.0781089
• Log P: -1.1113371
• 摩尔折射率: 93.9819 cm^3
• 极化性: 34.535698 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.35
• LOG S: -1.47
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3