6-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 587119
• 分子式: C16H17ClFN5O
• 平均质量: 349.7904832
• 单一同位素质量: 349.11056609
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)F)C(=O)NCC(n1nc(cc1C)C)C
• Canonical SMILES: Clc1ccc2n(c1)c(F)c(n2)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C16H17ClFN5O/c1-9-6-10(2)23(21-9)11(3)7-19-16(24)14-15(18)22-8-12(17)4-5-13(22)20-14/h4-6,8,11H,7H2,1-3H3,(H,19,24)
• InChIKey: BHJOEFFUFXVJSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.558801
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8294559
• LogD (pH = 7.4): 1.8322515
• Log P: 1.8323144
• 摩尔折射率: 101.6676 cm^3
• 极化性: 33.235325 Å^3
• 极化表面积: 64.22 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: 2.45
• LOG S: -3.84
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4