N-[3-(cyclohexyloxy)propyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 567424
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCCOC1CCCCC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)NCCCOC1CCCCC1)C
• InChI: InChI=1S/C18H31N3O2/c1-14(2)12-15-13-17(21(3)20-15)18(22)19-10-7-11-23-16-8-5-4-6-9-16/h13-14,16H,4-12H2,1-3H3,(H,19,22)
• InChIKey: YVKAHWZAEJMBDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)propyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)propyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[3-(cyclohexyloxy)propyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.441855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7710838
• LogD (pH = 7.4): 2.7711709
• Log P: 2.7711718
• 摩尔折射率: 104.1051 cm^3
• 极化性: 35.563393 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.91
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8