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

• ChemBase编号: 595528
• 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)c1cc(n2nccc2)ccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H26N4O2/c1-21(2)15-19(25)8-4-11-22(13-9-19)18(24)16-6-3-7-17(14-16)23-12-5-10-20-23/h3,5-7,10,12,14,25H,4,8-9,11,13,15H2,1-2H3
• InChIKey: MLSPTIIFDIIXMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.369502
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.140743
• LogD (pH = 7.4): -0.63193095
• Log P: 1.1348922
• 摩尔折射率: 99.5691 cm^3
• 极化性: 38.22761 Å^3
• 极化表面积: 61.6 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: 1
• Log P: 0.11
• LOG S: -3.1
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4