4-[(dimethylamino)methyl]-4-hydroxy-N-[2-(1H-pyrazol-1-yl)phenyl]azepane-1-carboxamide

• ChemBase编号: 702926
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: C(=O)(N1CCC(CN(C)C)(O)CCC1)Nc1c(n2nccc2)cccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)Nc1ccccc1n1cccn1)C
• InChI: InChI=1S/C19H27N5O2/c1-22(2)15-19(26)9-5-12-23(14-10-19)18(25)21-16-7-3-4-8-17(16)24-13-6-11-20-24/h3-4,6-8,11,13,26H,5,9-10,12,14-15H2,1-2H3,(H,21,25)
• InChIKey: QSLVWAATTSAGLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-4-hydroxy-N-[2-(1H-pyrazol-1-yl)phenyl]azepane-1-carboxamide
• IUPAC传统名: 4-[(dimethylamino)methyl]-4-hydroxy-N-[2-(pyrazol-1-yl)phenyl]azepane-1-carboxamide
• 别名: 4-[(dimethylamino)methyl]-4-hydroxy-N-[2-(1H-pyrazol-1-yl)phenyl]azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.475648
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.0872147
• LogD (pH = 7.4): -0.5784055
• Log P: 1.1884168
• 摩尔折射率: 104.0304 cm^3
• 极化性: 39.571945 Å^3
• 极化表面积: 73.63 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: 1.02
• LOG S: -2.68
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 4