N-(1-ethyl-1H-indazol-3-yl)-2-[4-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase编号: 653283
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: c1(nn(c2c1cccc2)CC)NC(=O)Cn1nc(c2sc(cc2)C)c(c1)C
• Canonical SMILES: CCn1nc(c2c1cccc2)NC(=O)Cn1cc(c(n1)c1ccc(s1)C)C
• InChI: InChI=1S/C20H21N5OS/c1-4-25-16-8-6-5-7-15(16)20(23-25)21-18(26)12-24-11-13(2)19(22-24)17-10-9-14(3)27-17/h5-11H,4,12H2,1-3H3,(H,21,23,26)
• InChIKey: WRDLZEICDXBEPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-indazol-3-yl)-2-[4-methyl-3-(5-methylthiophen-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC传统名: N-(1-ethylindazol-3-yl)-2-[4-methyl-3-(5-methylthiophen-2-yl)pyrazol-1-yl]acetamide
• 别名: N-(1-ethyl-1H-indazol-3-yl)-2-[4-methyl-3-(5-methyl-2-thienyl)-1H-pyrazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.127938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6808743
• LogD (pH = 7.4): 4.680823
• Log P: 4.6809006
• 摩尔折射率: 131.3681 cm^3
• 极化性: 42.67543 Å^3
• 极化表面积: 64.74 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: 4.36
• LOG S: -5.69
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5