2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 426154
• 分子式: C18H23N7O2
• 平均质量: 369.42092
• 单一同位素质量: 369.19132301
• SMILES: c1(C(=O)N2CCN(C(=O)C(N3CCCC3)c3cnccc3)CC2)nc[nH]n1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCCC1)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C18H23N7O2/c26-17(15(23-6-1-2-7-23)14-4-3-5-19-12-14)24-8-10-25(11-9-24)18(27)16-20-13-21-22-16/h3-5,12-13,15H,1-2,6-11H2,(H,20,21,22)
• InChIKey: SRISYSWDCYRXJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yl)-2-(pyrrolidin-1-yl)-1-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]ethanone
• 别名: 1-[3-pyridinyl(1-pyrrolidinyl)acetyl]-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.296831
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.341562
• LogD (pH = 7.4): -0.77027184
• Log P: -0.68277425
• 摩尔折射率: 100.9445 cm^3
• 极化性: 37.541092 Å^3
• 极化表面积: 98.32 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: 6
• 质子供体: 1
• Log P: -1.51
• LOG S: -0.61
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4