4-methyl-N-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 509624
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C15H22N4OS/c1-6-11(12-7-8-16-19(12)5)18-14(20)13-10(4)17-15(21-13)9(2)3/h7-9,11H,6H2,1-5H3,(H,18,20)
• InChIKey: JKHHIQDHHCQFOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.956008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.348024
• LogD (pH = 7.4): 2.348181
• Log P: 2.3481832
• 摩尔折射率: 95.5955 cm^3
• 极化性: 31.867624 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.14
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5