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

• ChemBase编号: 391663
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(Cn2nnc(c2)C2CC2)CC1
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCC(CC1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C19H22N6O/c26-19(16-11-20-25-8-2-1-3-18(16)25)23-9-6-14(7-10-23)12-24-13-17(21-22-24)15-4-5-15/h1-3,8,11,13-15H,4-7,9-10,12H2
• InChIKey: SREVRNPORXWFFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 4-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• 别名: 3-({4-[(4-cyclopropyl-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): 2.0297947
• LogD (pH = 7.4): 2.029809
• Log P: 2.0298092
• 摩尔折射率: 120.4398 cm^3
• 极化性: 37.28166 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: 1.14
• LOG S: -2.73
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4