1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one

• ChemBase编号: 668234
• 分子式: C15H26N4O
• 平均质量: 278.39314
• 单一同位素质量: 278.21066147
• SMILES: N1(C(=O)CCCc2c[nH]nc2)CCC(N(C)C)CCC1
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)CCCc1cn[nH]c1)C
• InChI: InChI=1S/C15H26N4O/c1-18(2)14-6-4-9-19(10-8-14)15(20)7-3-5-13-11-16-17-12-13/h11-12,14H,3-10H2,1-2H3,(H,16,17)
• InChIKey: LSGVWEJDZBHSSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• IUPAC传统名: 1-[4-(dimethylamino)azepan-1-yl]-4-(1H-pyrazol-4-yl)butan-1-one
• 别名: N,N-dimethyl-1-[4-(1H-pyrazol-4-yl)butanoyl]-4-azepanamine

理论计算性质

JChem

• Acid pKa: 14.318213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.4480224
• LogD (pH = 7.4): -1.3759869
• Log P: 0.98889375
• 摩尔折射率: 81.9663 cm^3
• 极化性: 31.2385 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.05
• LOG S: -2.13
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5