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

• ChemBase编号: 600244
• 分子式: C13H17ClN4OS
• 平均质量: 312.81828
• 单一同位素质量: 312.08115986
• SMILES: n1(nc(c(c1C)Cl)C)CC(=O)NCCc1c(ncs1)C
• Canonical SMILES: O=C(Cn1nc(c(c1C)Cl)C)NCCc1scnc1C
• InChI: InChI=1S/C13H17ClN4OS/c1-8-11(20-7-16-8)4-5-15-12(19)6-18-10(3)13(14)9(2)17-18/h7H,4-6H2,1-3H3,(H,15,19)
• InChIKey: BGFLGGLFVUFXBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.105423
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1657574
• LogD (pH = 7.4): 1.1665256
• Log P: 1.1665355
• 摩尔折射率: 91.3729 cm^3
• 极化性: 30.349974 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: 4
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.45
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5