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

• ChemBase编号: 760779
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C17H23N3O2S/c1-20-16(14-6-2-3-7-15(14)19-20)17(22)18-10-12(11-21)9-13-5-4-8-23-13/h4-5,8,12,21H,2-3,6-7,9-11H2,1H3,(H,18,22)
• InChIKey: ZBMWLRQRXDKQHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8946705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.061951
• LogD (pH = 7.4): 2.062028
• Log P: 2.062029
• 摩尔折射率: 103.1864 cm^3
• 极化性: 34.481373 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.01
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6