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

• ChemBase编号: 490674
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C18H25N3O2S/c22-12-13(9-15-7-4-8-24-15)10-19-18(23)16-11-20-21-17(16)14-5-2-1-3-6-14/h4,7-8,11,13-14,22H,1-3,5-6,9-10,12H2,(H,19,23)(H,20,21)
• InChIKey: RXZFENRLXCXZGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.339425
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.9369361
• LogD (pH = 7.4): 2.9365573
• Log P: 2.937054
• 摩尔折射率: 96.8282 cm^3
• 极化性: 36.468517 Å^3
• 极化表面积: 78.01 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: 3
• 质子供体: 3
• Log P: 3.22
• LOG S: -4.48
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 7