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

• ChemBase编号: 596146
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2cn(nc2)c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C22H28N6/c1-3-7-20(8-4-1)28-17-18(15-23-28)16-26-13-10-19(11-14-26)22-25-24-21-9-5-2-6-12-27(21)22/h1,3-4,7-8,15,17,19H,2,5-6,9-14,16H2
• InChIKey: NOERUMWAGDZEMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-[(1-phenylpyrazol-4-yl)methyl]-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-{1-[(1-phenyl-1H-pyrazol-4-yl)methyl]-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): 0.24006626
• LogD (pH = 7.4): 2.0116723
• Log P: 2.7771873
• 摩尔折射率: 113.805 cm^3
• 极化性: 43.028152 Å^3
• 极化表面积: 51.77 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -3.13
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4