N-cyclohexyl-3-(4-hydroxyphenyl)-N-(pyridin-4-ylmethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 459841
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(C(=O)N(Cc2ccncc2)C2CCCCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(C1CCCCC1)Cc1ccncc1
• InChI: InChI=1S/C22H24N4O2/c27-19-8-6-17(7-9-19)20-14-21(25-24-20)22(28)26(18-4-2-1-3-5-18)15-16-10-12-23-13-11-16/h6-14,18,27H,1-5,15H2,(H,24,25)
• InChIKey: NDGORYSRMHCNNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1308975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.421286
• LogD (pH = 7.4): 3.5214841
• Log P: 3.531005
• 摩尔折射率: 108.7097 cm^3
• 极化性: 42.38454 Å^3
• 极化表面积: 82.11 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: 2
• Log P: 1.81
• LOG S: -1.61
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5