N-(cyclohexylmethyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 490635
• 分子式: C15H25N3O
• 平均质量: 263.3785
• 单一同位素质量: 263.19976244
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC1CCCCC1
• Canonical SMILES: CC(c1cc(n(n1)C)C(=O)NCC1CCCCC1)C
• InChI: InChI=1S/C15H25N3O/c1-11(2)13-9-14(18(3)17-13)15(19)16-10-12-7-5-4-6-8-12/h9,11-12H,4-8,10H2,1-3H3,(H,16,19)
• InChIKey: QXOXEXBJQBCWRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(cyclohexylmethyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(cyclohexylmethyl)-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-(cyclohexylmethyl)-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.430212
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.884522
• LogD (pH = 7.4): 2.884598
• Log P: 2.884599
• 摩尔折射率: 88.3519 cm^3
• 极化性: 29.342579 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.29
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4