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

• ChemBase编号: 863216
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(C(=O)N2CC(Cn3nnc(c3)C3CC3)CCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCC(C1)Cn1nnc(c1)C1CC1
• InChI: InChI=1S/C19H22N6O/c26-19(16-10-20-25-9-2-1-5-18(16)25)23-8-3-4-14(11-23)12-24-13-17(21-22-24)15-6-7-15/h1-2,5,9-10,13-15H,3-4,6-8,11-12H2
• InChIKey: CXMBBBXUQVGPKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-cyclopropyl-1H-1,2,3-triazol-1-yl)methyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 3-[(4-cyclopropyl-1,2,3-triazol-1-yl)methyl]-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• 别名: 3-({3-[(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): 2.0713513
• LogD (pH = 7.4): 2.0713658
• Log P: 2.071366
• 摩尔折射率: 120.341 cm^3
• 极化性: 37.360493 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: 1.63
• LOG S: -3.15
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 5