N-cyclohexyl-3-(5-methylfuran-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 706205
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(C(=O)N(Cc2ccncc2)C2CCCCC2)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N(C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C21H24N4O2/c1-15-7-8-20(27-15)18-13-19(24-23-18)21(26)25(17-5-3-2-4-6-17)14-16-9-11-22-12-10-16/h7-13,17H,2-6,14H2,1H3,(H,23,24)
• InChIKey: AUVYGIURCYYMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-(5-methylfuran-2-yl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclohexyl-5-(5-methylfuran-2-yl)-N-(pyridin-4-ylmethyl)-2H-pyrazole-3-carboxamide
• 别名: N-cyclohexyl-3-(5-methyl-2-furyl)-N-(4-pyridinylmethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.657994
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.984485
• LogD (pH = 7.4): 3.0700011
• Log P: 3.0943782
• 摩尔折射率: 104.2694 cm^3
• 极化性: 40.421307 Å^3
• 极化表面积: 75.02 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: 2.36
• LOG S: -2.57
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5