N-[(1-ethyl-1H-indazol-3-yl)methyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 468274
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCc1nn(c2c1cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C18H22N4OS/c1-5-22-15-9-7-6-8-13(15)14(21-22)10-19-17(23)16-12(4)20-18(24-16)11(2)3/h6-9,11H,5,10H2,1-4H3,(H,19,23)
• InChIKey: RTEVAEJXYXNMTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[(1-ethylindazol-3-yl)methyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• 别名: N-[(1-ethyl-1H-indazol-3-yl)methyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.666757
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9461808
• LogD (pH = 7.4): 2.9462414
• Log P: 2.9462423
• 摩尔折射率: 107.3293 cm^3
• 极化性: 37.49787 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: 3.41
• LOG S: -4.61
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5