5-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 319827
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(CO)(C)C)C(=O)NCc1sccc1
• Canonical SMILES: OCC(CNC1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)(C)C
• InChI: InChI=1S/C19H28N4O2S/c1-19(2,12-24)11-21-13-6-7-16-15(9-13)17(22-23(16)3)18(25)20-10-14-5-4-8-26-14/h4-5,8,13,21,24H,6-7,9-12H2,1-3H3,(H,20,25)
• InChIKey: ZRYUXJKRONBQIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(3-hydroxy-2,2-dimethylpropyl)amino]-1-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.081167
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.174703
• LogD (pH = 7.4): -0.065475896
• Log P: 1.9954878
• 摩尔折射率: 115.5993 cm^3
• 极化性: 39.682896 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.25
• LOG S: -4.45
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7