2-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}formamido)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

• ChemBase编号: 441314
• 分子式: C16H16ClN5O3
• 平均质量: 361.78294
• 单一同位素质量: 361.09416708
• SMILES: n12c(C(=O)NC(c3c([nH]nc3C)C)C(=O)O)c(nc1ccc(c2)Cl)C
• Canonical SMILES: Clc1ccc2n(c1)c(C(=O)NC(c1c(C)n[nH]c1C)C(=O)O)c(n2)C
• InChI: InChI=1S/C16H16ClN5O3/c1-7-12(8(2)21-20-7)13(16(24)25)19-15(23)14-9(3)18-11-5-4-10(17)6-22(11)14/h4-6,13H,1-3H3,(H,19,23)(H,20,21)(H,24,25)
• InChIKey: OSWCABDLQMKHHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}formamido)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• IUPAC传统名: ({6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl}formamido)(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
• 别名: {[(6-chloro-2-methylimidazo[1,2-a]pyridin-3-yl)carbonyl]amino}(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.5929656
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5311275
• LogD (pH = 7.4): -2.841318
• Log P: -0.8828262
• 摩尔折射率: 93.0564 cm^3
• 极化性: 34.036636 Å^3
• 极化表面积: 112.38 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: 3
• Log P: 1.58
• LOG S: -3.19
• 极化表面积: 112.38 Å^2
• 可自由旋转的化学键: 4