6-chloro-N,2-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 494612
• 分子式: C16H19ClN6O
• 平均质量: 346.81466
• 单一同位素质量: 346.13088694
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)C(=O)N(Cc1n(cnn1)C(C)C)C
• Canonical SMILES: Clc1ccc2n(c1)c(c(n2)C)C(=O)N(Cc1nncn1C(C)C)C
• InChI: InChI=1S/C16H19ClN6O/c1-10(2)23-9-18-20-14(23)8-21(4)16(24)15-11(3)19-13-6-5-12(17)7-22(13)15/h5-7,9-10H,8H2,1-4H3
• InChIKey: ASOFYBUIPGFHAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,2-dimethyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}imidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N,2-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: 6-chloro-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N,2-dimethylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36709094
• LogD (pH = 7.4): 0.4278982
• Log P: 0.42873475
• 摩尔折射率: 95.2567 cm^3
• 极化性: 34.484364 Å^3
• 极化表面积: 68.32 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: 0
• Log P: 1.55
• LOG S: -3.05
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 4