1-ethyl-N-[(1-phenylcyclohexyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 849044
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(n(ncc1)CC)C(=O)NCC1(c2ccccc2)CCCCC1
• Canonical SMILES: CCn1nccc1C(=O)NCC1(CCCCC1)c1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-2-22-17(11-14-21-22)18(23)20-15-19(12-7-4-8-13-19)16-9-5-3-6-10-16/h3,5-6,9-11,14H,2,4,7-8,12-13,15H2,1H3,(H,20,23)
• InChIKey: WGVPDZCMKDLXOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(1-phenylcyclohexyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(1-phenylcyclohexyl)methyl]pyrazole-3-carboxamide
• 别名: 1-ethyl-N-[(1-phenylcyclohexyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.417618
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.378305
• LogD (pH = 7.4): 3.3783193
• Log P: 3.3783195
• 摩尔折射率: 103.8007 cm^3
• 极化性: 35.33493 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.27
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5