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

• ChemBase编号: 448396
• 分子式: C16H23N5O
• 平均质量: 301.38672
• 单一同位素质量: 301.19026038
• SMILES: c1(C(=O)N(CCn2nccc2)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C1CCCCC1)CCn1cccn1
• InChI: InChI=1S/C16H23N5O/c1-20(10-11-21-9-5-8-18-21)16(22)14-12-17-19-15(14)13-6-3-2-4-7-13/h5,8-9,12-13H,2-4,6-7,10-11H2,1H3,(H,17,19)
• InChIKey: BSZOXLARUGOEDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.214143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.049632
• LogD (pH = 7.4): 2.0498064
• Log P: 2.0498755
• 摩尔折射率: 97.4033 cm^3
• 极化性: 32.15359 Å^3
• 极化表面积: 66.81 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: 1.73
• LOG S: -2.88
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5