6-chloro-N-cyclopropyl-3-fluoro-N-[(3-hydroxyphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 832363
• 分子式: C18H15ClFN3O2
• 平均质量: 359.7820032
• 单一同位素质量: 359.08368264
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)N(C1CC1)Cc1cc(O)ccc1
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)N(C1CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C18H15ClFN3O2/c19-12-4-7-15-21-16(17(20)23(15)10-12)18(25)22(13-5-6-13)9-11-2-1-3-14(24)8-11/h1-4,7-8,10,13,24H,5-6,9H2
• InChIKey: ZPGBVWUWILEDSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-cyclopropyl-3-fluoro-N-[(3-hydroxyphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-cyclopropyl-3-fluoro-N-[(3-hydroxyphenyl)methyl]imidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N-cyclopropyl-3-fluoro-N-(3-hydroxybenzyl)imidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.414609
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9652548
• LogD (pH = 7.4): 2.96122
• Log P: 2.9653752
• 摩尔折射率: 93.2166 cm^3
• 极化性: 34.58375 Å^3
• 极化表面积: 57.84 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: 1
• Log P: 1.91
• LOG S: -2.87
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 4