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

• ChemBase编号: 766775
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: n1n(c2c(c1CNC(=O)c1nc(sc1)C)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C15H16N4OS/c1-3-19-14-7-5-4-6-11(14)12(18-19)8-16-15(20)13-9-21-10(2)17-13/h4-7,9H,3,8H2,1-2H3,(H,16,20)
• InChIKey: XEQRGCHVPQMKOY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.44476
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8247539
• LogD (pH = 7.4): 1.8247608
• Log P: 1.8247609
• 摩尔折射率: 93.3803 cm^3
• 极化性: 32.054707 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.79
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4