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

• ChemBase编号: 722540
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: n1(C(C(=O)N2CCC(c3n(ccn3)CCCC)CC2)C)nc(cc1C)C
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)C(n1nc(cc1C)C)C
• InChI: InChI=1S/C20H31N5O/c1-5-6-10-23-13-9-21-19(23)18-7-11-24(12-8-18)20(26)17(4)25-16(3)14-15(2)22-25/h9,13-14,17-18H,5-8,10-12H2,1-4H3
• InChIKey: DEXIWEJQJHXNNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-butyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-butylimidazol-2-yl)piperidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)propan-1-one
• 别名: 4-(1-butyl-1H-imidazol-2-yl)-1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5572783
• LogD (pH = 7.4): 2.2103775
• Log P: 2.2410665
• 摩尔折射率: 114.8587 cm^3
• 极化性: 39.565056 Å^3
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.82
• LOG S: -4.21
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6