N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 615024
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1c(cc([nH]1)CN(C(=O)Cc1nc(sc1)C)C)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Cc1csc(n1)C
• InChI: InChI=1S/C15H22N4OS/c1-10-16-12(9-21-10)7-14(20)19(5)8-11-6-13(18-17-11)15(2,3)4/h6,9H,7-8H2,1-5H3,(H,17,18)
• InChIKey: OQMWCMUTDUZGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.413523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2967567
• LogD (pH = 7.4): 2.298652
• Log P: 2.2986763
• 摩尔折射率: 84.7297 cm^3
• 极化性: 32.13987 Å^3
• 极化表面积: 61.88 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: 1.42
• LOG S: -2.65
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5