N-[2-(azepan-1-yl)-2-phenylethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 737264
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCC(c1ccccc1)N1CCCCCC1
• InChI: InChI=1S/C24H28N4O2/c29-20-12-10-18(11-13-20)21-16-22(27-26-21)24(30)25-17-23(19-8-4-3-5-9-19)28-14-6-1-2-7-15-28/h3-5,8-13,16,23,29H,1-2,6-7,14-15,17H2,(H,25,30)(H,26,27)
• InChIKey: SZTLQEIVYGIYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(azepan-1-yl)-2-phenylethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(azepan-1-yl)-2-phenylethyl]-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(1-azepanyl)-2-phenylethyl]-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.239743
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0948756
• LogD (pH = 7.4): 2.8014963
• Log P: 3.6798048
• 摩尔折射率: 119.388 cm^3
• 极化性: 46.66849 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.34
• LOG S: -3.57
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6