N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(propan-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 613730
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1nc(sc1)C(C)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NC(=O)c1csc(n1)C(C)C
• InChI: InChI=1S/C18H21N5OS/c1-11(2)18-22-15(10-25-18)17(24)21-12(3)14-9-20-23(13(14)4)16-7-5-6-8-19-16/h5-12H,1-4H3,(H,21,24)
• InChIKey: YXYQWHBQMJMDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}-2-(propan-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: 2-isopropyl-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}-1,3-thiazole-4-carboxamide
• 别名: 2-isopropyl-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.600424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2618766
• LogD (pH = 7.4): 3.2620037
• Log P: 3.2620053
• 摩尔折射率: 99.211 cm^3
• 极化性: 36.96023 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.84
• LOG S: -6.01
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4