N-({1-[ethyl(methyl)amino]cyclohexyl}methyl)-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 758381
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCC1(N(CC)C)CCCCC1
• Canonical SMILES: CCN(C1(CCCCC1)CNC(=O)c1cc(nn1C)C(C)C)C
• InChI: InChI=1S/C18H32N4O/c1-6-21(4)18(10-8-7-9-11-18)13-19-17(23)16-12-15(14(2)3)20-22(16)5/h12,14H,6-11,13H2,1-5H3,(H,19,23)
• InChIKey: OGCVYQBSPPOYJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.408534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.56326985
• LogD (pH = 7.4): 0.5348339
• Log P: 2.8688073
• 摩尔折射率: 106.2784 cm^3
• 极化性: 36.393227 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.33
• LOG S: -3.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6