N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 546682
• 分子式: C17H13ClFN5O
• 平均质量: 357.7694232
• 单一同位素质量: 357.07926596
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)NCc1nn(c2c1c(Cl)ccc2)C
• Canonical SMILES: O=C(c1nc2n(c1F)cccc2)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C17H13ClFN5O/c1-23-12-6-4-5-10(18)14(12)11(22-23)9-20-17(25)15-16(19)24-8-3-2-7-13(24)21-15/h2-8H,9H2,1H3,(H,20,25)
• InChIKey: VCWWIPLOLDNXOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-3-fluoroimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.378189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.107833
• LogD (pH = 7.4): 2.1078684
• Log P: 2.10791
• 摩尔折射率: 103.8367 cm^3
• 极化性: 35.212784 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.21
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 3