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

• ChemBase编号: 675582
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(C2CN(C(=O)CCc3c([nH]nc3C)C)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H31N5O/c1-4-5-11-24-13-10-21-20(24)17-7-6-12-25(14-17)19(26)9-8-18-15(2)22-23-16(18)3/h10,13,17H,4-9,11-12,14H2,1-3H3,(H,22,23)
• InChIKey: QXDBRVKMXDSTLJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6377065
• LogD (pH = 7.4): 2.279906
• Log P: 2.3088672
• 摩尔折射率: 104.8188 cm^3
• 极化性: 39.564285 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -4.16
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 7