1-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)azepan-4-ol

• ChemBase编号: 468160
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: n1(ncc(c1)CN1CCC(O)(CO)CCC1)c1ccc(cc1)CCCC
• Canonical SMILES: CCCCc1ccc(cc1)n1ncc(c1)CN1CCCC(CC1)(O)CO
• InChI: InChI=1S/C21H31N3O2/c1-2-3-5-18-6-8-20(9-7-18)24-16-19(14-22-24)15-23-12-4-10-21(26,17-25)11-13-23/h6-9,14,16,25-26H,2-5,10-13,15,17H2,1H3
• InChIKey: RYJDVJHCRXLFFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)azepan-4-ol
• IUPAC传统名: 1-{[1-(4-butylphenyl)pyrazol-4-yl]methyl}-4-(hydroxymethyl)azepan-4-ol
• 别名: 1-{[1-(4-butylphenyl)-1H-pyrazol-4-yl]methyl}-4-(hydroxymethyl)-4-azepanol

理论计算性质

JChem

• Acid pKa: 13.8364315
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24688491
• LogD (pH = 7.4): 2.020651
• Log P: 2.9166775
• 摩尔折射率: 106.3574 cm^3
• 极化性: 41.467064 Å^3
• 极化表面积: 61.52 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: 4
• 质子供体: 2
• Log P: 2.55
• LOG S: -2.98
• 极化表面积: 61.52 Å^2
• 可自由旋转的化学键: 7