1-(adamantan-1-yl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine

• ChemBase编号: 402071
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(C(=O)N2CCN(C34CC5CC(C4)CC(C3)C5)CC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1CCN(CC1)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C22H32N4O/c27-21(19-15-23-26-4-2-1-3-20(19)26)24-5-7-25(8-6-24)22-12-16-9-17(13-22)11-18(10-16)14-22/h15-18H,1-14H2
• InChIKey: OTTUECZZOQGFEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(adamantan-1-yl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
• IUPAC传统名: 1-(adamantan-1-yl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}piperazine
• 别名: 3-{[4-(1-adamantyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.67728704
• LogD (pH = 7.4): 1.0351255
• Log P: 2.3307438
• 摩尔折射率: 118.0432 cm^3
• 极化性: 40.84684 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.16
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2