N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 781677
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1c(scc1CN(C(=O)C(n1nccc1)CC)C)C(C)C
• Canonical SMILES: CCC(C(=O)N(Cc1csc(n1)C(C)C)C)n1cccn1
• InChI: InChI=1S/C15H22N4OS/c1-5-13(19-8-6-7-16-19)15(20)18(4)9-12-10-21-14(17-12)11(2)3/h6-8,10-11,13H,5,9H2,1-4H3
• InChIKey: YPSNDOWZLBWSIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(pyrazol-1-yl)butanamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.441411
• LogD (pH = 7.4): 2.4421012
• Log P: 2.44211
• 摩尔折射率: 94.6204 cm^3
• 极化性: 32.22085 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3

Provided by Chembridge

• 质子供体: 0
• Log P: 1.86
• LOG S: -3.02
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3