1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 852712
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2oc(c3n[nH]cc3)cc2)CC1
• Canonical SMILES: C1CCn2c(CC1)nnc2C1CCN(CC1)Cc1ccc(o1)c1cc[nH]n1
• InChI: InChI=1S/C20H26N6O/c1-2-4-19-23-24-20(26(19)11-3-1)15-8-12-25(13-9-15)14-16-5-6-18(27-16)17-7-10-21-22-17/h5-7,10,15H,1-4,8-9,11-14H2,(H,21,22)
• InChIKey: XFQICGAACXJMNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-(1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}piperidin-4-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

理论计算性质

JChem

• Acid pKa: 13.207288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84710777
• LogD (pH = 7.4): 0.9092662
• Log P: 2.0088763
• 摩尔折射率: 106.1633 cm^3
• 极化性: 40.577515 Å^3
• 极化表面积: 75.77 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: 5
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.54
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 4