1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

• ChemBase编号: 683495
• 分子式: C20H31N5O
• 平均质量: 357.49304
• 单一同位素质量: 357.25286064
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC(CCn2c(ncc2)C)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)CCn1ccnc1C)C(C)C
• InChI: InChI=1S/C20H31N5O/c1-5-25-19(14-18(22-25)15(2)3)20(26)24-11-7-17(8-12-24)6-10-23-13-9-21-16(23)4/h9,13-15,17H,5-8,10-12H2,1-4H3
• InChIKey: HWJRXLKKYIBZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-[2-(2-methylimidazol-1-yl)ethyl]piperidine
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2031865
• LogD (pH = 7.4): 1.9710908
• Log P: 2.2161686
• 摩尔折射率: 115.5614 cm^3
• 极化性: 39.279945 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: 0.66
• LOG S: -2.37
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 6