3-cyclohexyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 632556
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: c1(C(=O)N(Cc2ncc(cc2)CC)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CCc1ccc(nc1)CN(C(=O)c1c[nH]nc1C1CCCCC1)C
• InChI: InChI=1S/C19H26N4O/c1-3-14-9-10-16(20-11-14)13-23(2)19(24)17-12-21-22-18(17)15-7-5-4-6-8-15/h9-12,15H,3-8,13H2,1-2H3,(H,21,22)
• InChIKey: AGSWLCARVRNYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methyl-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-[(5-ethyl-2-pyridinyl)methyl]-N-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.186403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3176138
• LogD (pH = 7.4): 3.3658323
• Log P: 3.3665574
• 摩尔折射率: 95.9866 cm^3
• 极化性: 36.19519 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.63
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5