N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 771453
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC(Cc1cccs1)CO)C
• InChI: InChI=1S/C16H23N3O2S/c1-3-5-13-9-15(19(2)18-13)16(21)17-10-12(11-20)8-14-6-4-7-22-14/h4,6-7,9,12,20H,3,5,8,10-11H2,1-2H3,(H,17,21)
• InChIKey: LXAGDVNBRNKMKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.396341
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0122404
• LogD (pH = 7.4): 2.0123322
• Log P: 2.0123334
• 摩尔折射率: 99.9474 cm^3
• 极化性: 33.440945 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -2.78
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8