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

• ChemBase编号: 544891
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n12c(nnc1CCCCC2)C1CCN(C(=O)C(n2nccc2)CC)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)c1nnc2n1CCCCC2)n1cccn1
• InChI: InChI=1S/C19H28N6O/c1-2-16(25-12-6-10-20-25)19(26)23-13-8-15(9-14-23)18-22-21-17-7-4-3-5-11-24(17)18/h6,10,12,15-16H,2-5,7-9,11,13-14H2,1H3
• InChIKey: SSJUUZQEZISMKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-1-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)butan-1-one
• IUPAC传统名: 2-(pyrazol-1-yl)-1-(4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidin-1-yl)butan-1-one
• 别名: 3-{1-[2-(1H-pyrazol-1-yl)butanoyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3869041
• LogD (pH = 7.4): 1.387504
• Log P: 1.3875116
• 摩尔折射率: 112.5221 cm^3
• 极化性: 38.05381 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.18
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 4