3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 851110
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(CC(=O)N1CCC(c2ncc[nH]2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)CC(n1nc(c(c1C)C(=O)C)C)C
• InChI: InChI=1S/C19H27N5O2/c1-12(24-14(3)18(15(4)25)13(2)22-24)11-17(26)23-9-5-16(6-10-23)19-20-7-8-21-19/h7-8,12,16H,5-6,9-11H2,1-4H3,(H,20,21)
• InChIKey: NNNSXYUGYYHCLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]butan-1-one
• 别名: 1-(1-{3-[4-(1H-imidazol-2-yl)-1-piperidinyl]-1-methyl-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.894521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4328823
• LogD (pH = 7.4): 0.29070807
• Log P: 0.33596236
• 摩尔折射率: 111.1155 cm^3
• 极化性: 37.883614 Å^3
• 极化表面积: 83.88 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: 1
• Log P: 1.02
• LOG S: -2.68
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5