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

• ChemBase编号: 631491
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 367.21205846
• SMILES: c1(nnn(c1)CCN1CCCCC1)C(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CCN1CCCCC1)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C19H25N7O/c27-19(20-8-7-16-14-25-11-5-2-6-18(25)21-16)17-15-26(23-22-17)13-12-24-9-3-1-4-10-24/h2,5-6,11,14-15H,1,3-4,7-10,12-13H2,(H,20,27)
• InChIKey: RTLUAOIQRAKWPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 1
• Log P: 0.99
• LOG S: -4.15

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.72549
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4937692
• LogD (pH = 7.4): -0.057670627
• Log P: 1.1786687
• 摩尔折射率: 115.7508 cm^3
• 极化性: 38.958927 Å^3
• 极化表面积: 80.35 Å^2