3-cyclohexyl-N-(3-hydroxypropyl)-N-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 557088
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c1(C(=O)N(Cc2sccc2)CCCO)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: OCCCN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1cccs1
• InChI: InChI=1S/C18H25N3O2S/c22-10-5-9-21(13-15-8-4-11-24-15)18(23)16-12-19-20-17(16)14-6-2-1-3-7-14/h4,8,11-12,14,22H,1-3,5-7,9-10,13H2,(H,19,20)
• InChIKey: GHUUEJBHSURFHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.168919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8273962
• LogD (pH = 7.4): 2.8274322
• Log P: 2.8275068
• 摩尔折射率: 97.0711 cm^3
• 极化性: 36.46798 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 2.52
• LOG S: -3.89
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 7