1-(piperidin-3-ylmethyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 855445
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1c2n(nc1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1cnn2c1cccc2
• InChI: InChI=1S/C17H21N7O/c25-17(19-9-14-10-20-24-7-2-1-5-16(14)24)15-12-23(22-21-15)11-13-4-3-6-18-8-13/h1-2,5,7,10,12-13,18H,3-4,6,8-9,11H2,(H,19,25)
• InChIKey: KZFXOQIMZYGCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(piperidin-3-ylmethyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(piperidin-3-ylmethyl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(piperidin-3-ylmethyl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.21

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.603326
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3503208
• LogD (pH = 7.4): -1.8781778
• Log P: 0.7093094
• 摩尔折射率: 116.3296 cm^3
• 极化性: 35.932205 Å^3
• 极化表面积: 89.14 Å^2