5-methyl-N-[(1-phenylcyclopentyl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 689282
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCC1(c2ccccc2)CCCC1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCC1(CCCC1)c1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-3-13-23-16(2)18(14-22-23)19(24)21-15-20(11-7-8-12-20)17-9-5-4-6-10-17/h4-6,9-10,14H,3,7-8,11-13,15H2,1-2H3,(H,21,24)
• InChIKey: GYIAGRKSKDCOFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(1-phenylcyclopentyl)methyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[(1-phenylcyclopentyl)methyl]-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-[(1-phenylcyclopentyl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.758884
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.7357888
• LogD (pH = 7.4): 3.7358327
• Log P: 3.7358334
• 摩尔折射率: 108.9959 cm^3
• 极化性: 37.097347 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 4.33
• LOG S: -5.27
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6