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

• ChemBase编号: 729470
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(c(nn(c1C)CCC(=O)N1CCC(c2ncc[nH]2)CC1)C)C(=O)C
• Canonical SMILES: O=C(N1CCC(CC1)c1ncc[nH]1)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H25N5O2/c1-12-17(14(3)24)13(2)23(21-12)11-6-16(25)22-9-4-15(5-10-22)18-19-7-8-20-18/h7-8,15H,4-6,9-11H2,1-3H3,(H,19,20)
• InChIKey: VMNOREUSFSLZOQ-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]propan-1-one
• IUPAC传统名: 3-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[4-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-(1-{3-[4-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.894531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.84949756
• LogD (pH = 7.4): -0.12586747
• Log P: -0.08061267
• 摩尔折射率: 106.6967 cm^3
• 极化性: 36.04772 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: 0.68
• LOG S: -2.29
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5