3-cyclohexyl-N-methyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 364323
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(C(=O)N(Cc2c3c(nccc3)ccc2)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: CN(C(=O)c1c[nH]nc1C1CCCCC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H24N4O/c1-25(14-16-9-5-11-19-17(16)10-6-12-22-19)21(26)18-13-23-24-20(18)15-7-3-2-4-8-15/h5-6,9-13,15H,2-4,7-8,14H2,1H3,(H,23,24)
• InChIKey: XSSUQQNQWSQQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclohexyl-N-methyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-cyclohexyl-N-methyl-N-(quinolin-5-ylmethyl)-1H-pyrazole-4-carboxamide
• 别名: 3-cyclohexyl-N-methyl-N-(5-quinolinylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.194528
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6842282
• LogD (pH = 7.4): 3.7021189
• Log P: 3.7024224
• 摩尔折射率: 102.9448 cm^3
• 极化性: 40.11756 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.41
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4