3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one

• ChemBase编号: 785903
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: n1[nH]c(c(c1CCC(=O)N1CCC(N(C)C)CCC1)C)C
• Canonical SMILES: CN(C1CCCN(CC1)C(=O)CCc1n[nH]c(c1C)C)C
• InChI: InChI=1S/C16H28N4O/c1-12-13(2)17-18-15(12)7-8-16(21)20-10-5-6-14(9-11-20)19(3)4/h14H,5-11H2,1-4H3,(H,17,18)
• InChIKey: LYMUFHQRFWUWJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-1-[4-(dimethylamino)azepan-1-yl]propan-1-one
• 别名: 1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• Acid pKa: 15.737236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3057876
• LogD (pH = 7.4): -1.2336581
• Log P: 1.1312238
• 摩尔折射率: 87.1324 cm^3
• 极化性: 32.92371 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 1.57
• LOG S: -2.67
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4