2-(4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-amido}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

• ChemBase编号: 612284
• 分子式: C16H16FN5O3
• 平均质量: 345.3283432
• 单一同位素质量: 345.12371762
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)Nc1c(n(nc1C)CC(=O)O)C
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)c1nc2n(c1F)c(C)ccc2)C
• InChI: InChI=1S/C16H16FN5O3/c1-8-5-4-6-11-18-14(15(17)22(8)11)16(25)19-13-9(2)20-21(10(13)3)7-12(23)24/h4-6H,7H2,1-3H3,(H,19,25)(H,23,24)
• InChIKey: TYDQDYSLVIYTKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-amido}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid
• IUPAC传统名: (4-{3-fluoro-5-methylimidazo[1,2-a]pyridine-2-amido}-3,5-dimethylpyrazol-1-yl)acetic acid
• 别名: (4-{[(3-fluoro-5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.4103482
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4838359
• LogD (pH = 7.4): -2.7222018
• Log P: 0.3402156
• 摩尔折射率: 101.1477 cm^3
• 极化性: 32.036392 Å^3
• 极化表面积: 101.52 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: 5
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.08
• 极化表面积: 101.52 Å^2
• 可自由旋转的化学键: 4