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

• ChemBase编号: 827556
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)NCCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCO1)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C17H20N6O2/c24-17(15-12-23(21-20-15)11-14-4-3-9-25-14)18-7-6-13-10-22-8-2-1-5-16(22)19-13/h1-2,5,8,10,12,14H,3-4,6-7,9,11H2,(H,18,24)
• InChIKey: FPEQACSXJALTNB-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-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-1-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-1-(tetrahydro-2-furanylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6954263E-4
• LogD (pH = 7.4): 0.7017845
• Log P: 0.7282471
• 摩尔折射率: 103.8444 cm^3
• 极化性: 34.47751 Å^3
• 极化表面积: 86.34 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: 7
• 质子供体: 1
• Log P: 0.05
• LOG S: -4.57
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 6