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

• ChemBase编号: 694623
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: c1(c(nn(c1C)CCC(=O)N1C[C@@H](N(C)C)CCCC1)C)C(=O)C
• Canonical SMILES: CN([C@H]1CCCCN(C1)C(=O)CCn1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C18H30N4O2/c1-13-18(15(3)23)14(2)22(19-13)11-9-17(24)21-10-7-6-8-16(12-21)20(4)5/h16H,6-12H2,1-5H3/t16-/m0/s1
• InChIKey: LDPCFDZUTBLTIZ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S)-3-(dimethylamino)azepan-1-yl]propan-1-one
• 别名: 1-(1-{3-[(3S)-3-(dimethylamino)azepan-1-yl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 15.327116
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.6274228
• LogD (pH = 7.4): -1.0331515
• Log P: 0.57386816
• 摩尔折射率: 107.3363 cm^3
• 极化性: 36.670536 Å^3
• 极化表面积: 58.44 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: 0
• Log P: 1.55
• LOG S: -2.96
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5