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

• ChemBase编号: 361052
• 分子式: C13H16ClN3O2S
• 平均质量: 313.80304
• 单一同位素质量: 313.06517545
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C13H16ClN3O2S/c1-17-7-11(14)12(16-17)13(19)15-6-9(8-18)5-10-3-2-4-20-10/h2-4,7,9,18H,5-6,8H2,1H3,(H,15,19)
• InChIKey: LQVZVSBWBUVXCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-1-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[3-hydroxy-2-(2-thienylmethyl)propyl]-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.392039
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8057518
• LogD (pH = 7.4): 1.8057133
• Log P: 1.8057525
• 摩尔折射率: 90.6833 cm^3
• 极化性: 29.994364 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: 0.45
• LOG S: -1.87
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6