N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide

• ChemBase编号: 531274
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: n1(c2c(cn1)C(NC(=O)c1nc(sc1)NC)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: CNc1scc(n1)C(=O)NC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C20H23N5OS/c1-12-7-13(2)9-14(8-12)25-18-6-4-5-16(15(18)10-22-25)23-19(26)17-11-27-20(21-3)24-17/h7-11,16H,4-6H2,1-3H3,(H,21,24)(H,23,26)
• InChIKey: VUYQGGWFHPNAEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide
• 别名: N-[1-(3,5-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-(methylamino)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.688098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8391657
• LogD (pH = 7.4): 3.8392532
• Log P: 3.8392544
• 摩尔折射率: 109.8066 cm^3
• 极化性: 40.680355 Å^3
• 极化表面积: 71.84 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: 2
• Log P: 2.83
• LOG S: -4.4
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4