N-[(4-methyl-2-propyl-1,3-thiazol-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 830985
• 分子式: C15H22N4OS
• 平均质量: 306.42638
• 单一同位素质量: 306.15143234
• SMILES: n1c(c(sc1CCC)CNC(=O)C(n1nccc1)CC)C
• Canonical SMILES: CCCc1nc(c(s1)CNC(=O)C(n1cccn1)CC)C
• InChI: InChI=1S/C15H22N4OS/c1-4-7-14-18-11(3)13(21-14)10-16-15(20)12(5-2)19-9-6-8-17-19/h6,8-9,12H,4-5,7,10H2,1-3H3,(H,16,20)
• InChIKey: XDTSUXUFSFWYSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.579575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.301052
• LogD (pH = 7.4): 2.3023374
• Log P: 2.302354
• 摩尔折射率: 94.648 cm^3
• 极化性: 32.14046 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.32
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7