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

• ChemBase编号: 520095
• 分子式: C17H22N8O
• 平均质量: 354.40958
• 单一同位素质量: 354.19165736
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: O=C(c1nnn(c1)CCC1CCCCN1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C17H22N8O/c26-17(20-10-13-11-21-25-8-3-7-19-16(13)25)15-12-24(23-22-15)9-5-14-4-1-2-6-18-14/h3,7-8,11-12,14,18H,1-2,4-6,9-10H2,(H,20,26)
• InChIKey: BZWIPADYRKITFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.551086
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7427137
• LogD (pH = 7.4): -2.3253608
• Log P: 0.29094243
• 摩尔折射率: 118.6517 cm^3
• 极化性: 36.246395 Å^3
• 极化表面积: 102.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.58
• 极化表面积: 102.03 Å^2
• 可自由旋转的化学键: 6