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

• ChemBase编号: 705290
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCC(N1CCCCCC1)c1ccccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCC(c1ccccc1)N1CCCCCC1)C
• InChI: InChI=1S/C22H32N4O/c1-3-11-19-16-20(25(2)24-19)22(27)23-17-21(18-12-7-6-8-13-18)26-14-9-4-5-10-15-26/h6-8,12-13,16,21H,3-5,9-11,14-15,17H2,1-2H3,(H,23,27)
• InChIKey: HSWOEVXKQOLJDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.41854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.75673944
• LogD (pH = 7.4): 2.4672654
• Log P: 3.7697175
• 摩尔折射率: 121.6783 cm^3
• 极化性: 42.307793 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.37
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7