6-chloro-2-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 818221
• 分子式: C17H19ClN6O
• 平均质量: 358.82536
• 单一同位素质量: 358.13088694
• SMILES: n12c(c(nc1ccc(c2)Cl)C)C(=O)N[C@H]1CC[C@H](n2cnnc2)CC1
• Canonical SMILES: Clc1ccc2n(c1)c(C(=O)N[C@@H]1CC[C@H](CC1)n1cnnc1)c(n2)C
• InChI: InChI=1S/C17H19ClN6O/c1-11-16(24-8-12(18)2-7-15(24)21-11)17(25)22-13-3-5-14(6-4-13)23-9-19-20-10-23/h2,7-10,13-14H,3-6H2,1H3,(H,22,25)/t13-,14-
• InChIKey: VIOYYRAHVVTHMK-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-2-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-2-methyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide
• 别名: 6-chloro-2-methyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]imidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.026737
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4742935
• LogD (pH = 7.4): 0.5375385
• Log P: 0.538411
• 摩尔折射率: 97.7334 cm^3
• 极化性: 35.60275 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.29
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 3