4-[(dimethylamino)methyl]-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]azepan-4-ol

• ChemBase编号: 860129
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: C1(C(=O)N2CCC(CN(C)C)(O)CCC2)(CC1)Cn1nccc1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)C1(CC1)Cn1cccn1)C
• InChI: InChI=1S/C17H28N4O2/c1-19(2)14-17(23)5-3-10-20(12-8-17)15(22)16(6-7-16)13-21-11-4-9-18-21/h4,9,11,23H,3,5-8,10,12-14H2,1-2H3
• InChIKey: KTBORPIZPBYZQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-4-azepanol

理论计算性质

JChem

• Acid pKa: 14.369518
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.10609
• LogD (pH = 7.4): -1.5972027
• Log P: 0.16962162
• 摩尔折射率: 100.9119 cm^3
• 极化性: 34.82302 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.62
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5