2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

• ChemBase编号: 398254
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c12n(c(cn1)CC(=O)N[C@@H]1CC[C@@H](n3cnnc3)CC1)cccc2C
• Canonical SMILES: O=C(Cc1cnc2n1cccc2C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C18H22N6O/c1-13-3-2-8-24-16(10-19-18(13)24)9-17(25)22-14-4-6-15(7-5-14)23-11-20-21-12-23/h2-3,8,10-12,14-15H,4-7,9H2,1H3,(H,22,25)/t14-,15-
• InChIKey: ZLNCPHUKDCNGRA-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide
• IUPAC传统名: 2-{8-methylimidazo[1,2-a]pyridin-3-yl}-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]acetamide
• 别名: 2-(8-methylimidazo[1,2-a]pyridin-3-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.234608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.49798667
• LogD (pH = 7.4): 0.24527453
• Log P: 0.29658294
• 摩尔折射率: 97.4297 cm^3
• 极化性: 35.721878 Å^3
• 极化表面积: 77.11 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: 4
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.27
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4