1-[(3-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: 824534
• 分子式: C22H28N6
• 平均质量: 376.49792
• 单一同位素质量: 376.23754493
• SMILES: n12c(nnc1CCCCC2)C1CCN(Cc2c(n[nH]c2)c2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1CN1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C22H28N6/c1-3-7-17(8-4-1)21-19(15-23-25-21)16-27-13-10-18(11-14-27)22-26-24-20-9-5-2-6-12-28(20)22/h1,3-4,7-8,15,18H,2,5-6,9-14,16H2,(H,23,25)
• InChIKey: RZAOJQQZRIDIJW-UHFFFAOYSA-N

名称和登记号

名称

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

• Acid pKa: 14.475458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.011079467
• LogD (pH = 7.4): 1.6896355
• Log P: 3.0286286
• 摩尔折射率: 113.8949 cm^3
• 极化性: 43.71896 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 2.68
• LOG S: -3.23
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4