4-[(dimethylamino)methyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]azepan-4-ol

• ChemBase编号: 659918
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1ccc(cc1)c1cc[nH]n1)C
• InChI: InChI=1S/C19H26N4O2/c1-22(2)14-19(25)9-3-12-23(13-10-19)18(24)16-6-4-15(5-7-16)17-8-11-20-21-17/h4-8,11,25H,3,9-10,12-14H2,1-2H3,(H,20,21)
• InChIKey: PGPNLVCROZWNBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[4-(1H-pyrazol-3-yl)benzoyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.221029
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8893932
• LogD (pH = 7.4): -0.38049093
• Log P: 1.3863335
• 摩尔折射率: 99.659 cm^3
• 极化性: 38.9098 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.1
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 4