N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 540128
• 分子式: C16H18N4OS
• 平均质量: 314.40532
• 单一同位素质量: 314.12013222
• SMILES: n1n(c2c(c1CNC(=O)Cc1nc(sc1)C)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C16H18N4OS/c1-3-20-15-7-5-4-6-13(15)14(19-20)9-17-16(21)8-12-10-22-11(2)18-12/h4-7,10H,3,8-9H2,1-2H3,(H,17,21)
• InChIKey: RTZWGWTUNOWZOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.761092
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8035644
• LogD (pH = 7.4): 1.804909
• Log P: 1.8049263
• 摩尔折射率: 97.4317 cm^3
• 极化性: 34.09514 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: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.85
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5