N-{[1-(dimethylamino)cyclohexyl]methyl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 352965
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCC1(N(C)C)CCCCC1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1(CCCCC1)N(C)C)C
• InChI: InChI=1S/C16H28N4O/c1-5-20-14(11-13(2)18-20)15(21)17-12-16(19(3)4)9-7-6-8-10-16/h11H,5-10,12H2,1-4H3,(H,17,21)
• InChIKey: JIIYKGNFPKPGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-2-ethyl-5-methylpyrazole-3-carboxamide
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.416254
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.752602
• LogD (pH = 7.4): -0.44561726
• Log P: 1.6252853
• 摩尔折射率: 97.077 cm^3
• 极化性: 32.711372 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.76
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 3