1-methyl-3-(2-methylpropyl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 690067
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCc1nc(sc1)c1ccncc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCc1csc(n1)c1ccncc1)C)C
• InChI: InChI=1S/C19H23N5OS/c1-13(2)10-16-11-17(24(3)23-16)18(25)21-9-6-15-12-26-19(22-15)14-4-7-20-8-5-14/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,21,25)
• InChIKey: WWQKWGKRYQIXFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-{2-[2-(pyridin-4-yl)-1,3-thiazol-4-yl]ethyl}pyrazole-3-carboxamide
• 别名: 3-isobutyl-1-methyl-N-{2-[2-(4-pyridinyl)-1,3-thiazol-4-yl]ethyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.437684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4643779
• LogD (pH = 7.4): 2.4677227
• Log P: 2.4677656
• 摩尔折射率: 124.1249 cm^3
• 极化性: 39.459347 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.81
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7