N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 691850
• 分子式: C18H16ClN5O
• 平均质量: 353.80554
• 单一同位素质量: 353.10433784
• SMILES: c1(n2c(nc1C)cccc2)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CCNC(=O)c1c(C)nc2n1cccc2
• InChI: InChI=1S/C18H16ClN5O/c1-11-17(24-9-3-2-4-16(24)21-11)18(25)20-8-7-15-22-13-6-5-12(19)10-14(13)23-15/h2-6,9-10H,7-8H2,1H3,(H,20,25)(H,22,23)
• InChIKey: SEYWDKUBDRPYMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-2-methylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.704547
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5893645
• LogD (pH = 7.4): 1.8069081
• Log P: 1.8101922
• 摩尔折射率: 96.7348 cm^3
• 极化性: 37.35115 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 2.95
• LOG S: -5.41
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4