3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one

• ChemBase编号: 785733
• 分子式: C17H26N8O
• 平均质量: 358.44134
• 单一同位素质量: 358.22295749
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)CCn2nnnc2C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc2n1CCCCC2)CCn1nnnc1C
• InChI: InChI=1S/C17H26N8O/c1-13-18-21-22-25(13)12-8-16(26)23-10-6-14(7-11-23)17-20-19-15-5-3-2-4-9-24(15)17/h14H,2-12H2,1H3
• InChIKey: NAJYQPTUYHHFMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)propan-1-one
• 别名: 3-{1-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-4-piperidinyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.39259532
• LogD (pH = 7.4): -0.39209804
• Log P: -0.3920917
• 摩尔折射率: 111.2175 cm^3
• 极化性: 36.289253 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.12
• LOG S: -3.02
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4