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

• ChemBase编号: 632581
• 分子式: C13H17ClN4OS
• 平均质量: 312.81828
• 单一同位素质量: 312.08115986
• SMILES: s1c(c(nc1CCNC(=O)C(n1nccc1)CC)C)Cl
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCc1nc(c(s1)Cl)C
• InChI: InChI=1S/C13H17ClN4OS/c1-3-10(18-8-4-6-16-18)13(19)15-7-5-11-17-9(2)12(14)20-11/h4,6,8,10H,3,5,7H2,1-2H3,(H,15,19)
• InChIKey: VVVSCOMYGCVWTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.955527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9818336
• LogD (pH = 7.4): 1.9819634
• Log P: 1.9819652
• 摩尔折射率: 89.1864 cm^3
• 极化性: 30.538656 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.33
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6