N,1-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 664645
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N(Cc1nc(sc1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CCCC2)C)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4OS/c1-23(12-15-13-26-19(21-15)14-8-4-3-5-9-14)20(25)18-16-10-6-7-11-17(16)24(2)22-18/h3-5,8-9,13H,6-7,10-12H2,1-2H3
• InChIKey: KDJGHSBTVVQISP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N,1-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N,1-dimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7906938
• LogD (pH = 7.4): 3.7908032
• Log P: 3.7908046
• 摩尔折射率: 125.3753 cm^3
• 极化性: 39.544758 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.67
• LOG S: -4.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4