2-chloro-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}pyridine-4-carboxamide

• ChemBase编号: 859263
• 分子式: C17H13ClN4O2S
• 平均质量: 372.82872
• 单一同位素质量: 372.04477436
• SMILES: N(C(=O)c1c(c(NC(=O)c2cc(ncc2)Cl)ccc1)C)c1nccs1
• Canonical SMILES: Clc1nccc(c1)C(=O)Nc1cccc(c1C)C(=O)Nc1nccs1
• InChI: InChI=1S/C17H13ClN4O2S/c1-10-12(16(24)22-17-20-7-8-25-17)3-2-4-13(10)21-15(23)11-5-6-19-14(18)9-11/h2-9H,1H3,(H,21,23)(H,20,22,24)
• InChIKey: GXROCAIDKQYLJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}pyridine-4-carboxamide
• IUPAC传统名: 2-chloro-N-{2-methyl-3-[(1,3-thiazol-2-yl)carbamoyl]phenyl}pyridine-4-carboxamide
• 别名: 2-chloro-N-{2-methyl-3-[(1,3-thiazol-2-ylamino)carbonyl]phenyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 11.710493
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6200278
• LogD (pH = 7.4): 3.620009
• Log P: 3.620029
• 摩尔折射率: 100.5571 cm^3
• 极化性: 36.204876 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.63
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 4