N-cyclopentyl-3-(4-hydroxyphenyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 512771
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: c1(C(=O)N(Cc2c(C)cccc2)C2CCCC2)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N(C1CCCC1)Cc1ccccc1C
• InChI: InChI=1S/C23H25N3O2/c1-16-6-2-3-7-18(16)15-26(19-8-4-5-9-19)23(28)22-14-21(24-25-22)17-10-12-20(27)13-11-17/h2-3,6-7,10-14,19,27H,4-5,8-9,15H2,1H3,(H,24,25)
• InChIKey: XNMHXHGHEVXUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-(4-hydroxyphenyl)-N-[(2-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-cyclopentyl-5-(4-hydroxyphenyl)-N-[(2-methylphenyl)methyl]-2H-pyrazole-3-carboxamide
• 别名: N-cyclopentyl-3-(4-hydroxyphenyl)-N-(2-methylbenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.130869
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.8174086
• LogD (pH = 7.4): 4.8096285
• Log P: 4.81753
• 摩尔折射率: 111.3068 cm^3
• 极化性: 43.221592 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 3.2
• LOG S: -4.09
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5