6-chloro-N,N-dimethyl-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 626370
• 分子式: C19H18ClF3N4O
• 平均质量: 410.8206296
• 单一同位素质量: 410.11212356
• SMILES: c1(nc2n(c1CNCc1cc(C(F)(F)F)ccc1)cc(cc2)Cl)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CNCc1cccc(c1)C(F)(F)F)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C19H18ClF3N4O/c1-26(2)18(28)17-15(27-11-14(20)6-7-16(27)25-17)10-24-9-12-4-3-5-13(8-12)19(21,22)23/h3-8,11,24H,9-10H2,1-2H3
• InChIKey: IZFWZXGWNBCTHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N,N-dimethyl-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N,N-dimethyl-3-[({[3-(trifluoromethyl)phenyl]methyl}amino)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N,N-dimethyl-3-({[3-(trifluoromethyl)benzyl]amino}methyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.80016947
• LogD (pH = 7.4): 2.5232716
• Log P: 3.1281085
• 摩尔折射率: 102.9528 cm^3
• 极化性: 37.598583 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 2.14
• LOG S: -5.44
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5