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

• ChemBase编号: 678360
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCCc1n2c(nc1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCCc1cnc2n1cccc2
• InChI: InChI=1S/C18H23N7O/c26-18(16-13-24(23-22-16)12-14-4-3-7-19-10-14)20-8-6-15-11-21-17-5-1-2-9-25(15)17/h1-2,5,9,11,13-14,19H,3-4,6-8,10,12H2,(H,20,26)
• InChIKey: QLISTJIWKVGCBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.744246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8307533
• LogD (pH = 7.4): -2.678001
• Log P: -0.031666897
• 摩尔折射率: 111.031 cm^3
• 极化性: 37.121807 Å^3
• 极化表面积: 89.14 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: 5
• 质子供体: 2
• Log P: -0.12
• LOG S: -2.99
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 6