1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-N,N-dimethylazepan-4-amine

• ChemBase编号: 583131
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N2CCC(N(C)C)CCC2)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)N1CCCC(CC1)N(C)C)C
• InChI: InChI=1S/C20H28N4O/c1-15-14-16(2)24(21-15)19-9-7-17(8-10-19)20(25)23-12-5-6-18(11-13-23)22(3)4/h7-10,14,18H,5-6,11-13H2,1-4H3
• InChIKey: QDSSOPICIJRJRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-N,N-dimethylazepan-4-amine
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)benzoyl]-N,N-dimethylazepan-4-amine
• 别名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)benzoyl]-N,N-dimethyl-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2059289
• LogD (pH = 7.4): -0.1327311
• Log P: 2.232157
• 摩尔折射率: 103.1284 cm^3
• 极化性: 39.300503 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.26
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3