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

• ChemBase编号: 333348
• 分子式: C17H30N4O
• 平均质量: 306.4463
• 单一同位素质量: 306.2419616
• SMILES: n1n(c(cc1C)C)CCCC(=O)N1C[C@@H](N(C)C)CCCC1
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)CCCn1nc(cc1C)C)C
• InChI: InChI=1S/C17H30N4O/c1-14-12-15(2)21(18-14)11-7-9-17(22)20-10-6-5-8-16(13-20)19(3)4/h12,16H,5-11,13H2,1-4H3/t16-/m0/s1
• InChIKey: NNNNKMLPXNLRHV-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]butan-1-one
• IUPAC传统名: 1-[(3S)-3-(dimethylamino)azepan-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• 别名: (3S)-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-N,N-dimethylazepan-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.8988419
• LogD (pH = 7.4): -0.30216888
• Log P: 1.3048818
• 摩尔折射率: 101.6885 cm^3
• 极化性: 34.763504 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.9
• LOG S: -3.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5