1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine

• ChemBase编号: 860516
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(c2n3c(nn2)CCCCC3)CC1
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCC(CC1)c1nnc2n1CCCCC2
• InChI: InChI=1S/C20H24N6O/c27-20(16-14-21-26-11-5-3-6-17(16)26)24-12-8-15(9-13-24)19-23-22-18-7-2-1-4-10-25(18)19/h3,5-6,11,14-15H,1-2,4,7-10,12-13H2
• InChIKey: PPFXQCOOEOCOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• IUPAC传统名: 1-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-yl}piperidine
• 别名: 3-[1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-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): 1.5773882
• LogD (pH = 7.4): 1.5778953
• Log P: 1.5779017
• 摩尔折射率: 115.6923 cm^3
• 极化性: 39.121964 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.81
• LOG S: -2.55
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 2