3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine

• ChemBase编号: 479631
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C3CCCC3)CCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCC(C1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C21H26N6O/c28-21(18-12-22-27-11-4-3-9-20(18)27)25-10-5-6-16(13-25)14-26-15-19(23-24-26)17-7-1-2-8-17/h3-4,9,11-12,15-17H,1-2,5-8,10,13-14H2
• InChIKey: LEZKPMPYIGIUAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 3-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• 别名: 3-({3-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9604888
• LogD (pH = 7.4): 2.960503
• Log P: 2.9605033
• 摩尔折射率: 129.543 cm^3
• 极化性: 41.039185 Å^3
• 极化表面积: 68.32 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: 2.75
• LOG S: -4.31
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 5