1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 693063
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1(n(ccn1)CC)C1CCN(C(=O)CCc2cn(nc2)C)CC1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C17H25N5O/c1-3-21-11-8-18-17(21)15-6-9-22(10-7-15)16(23)5-4-14-12-19-20(2)13-14/h8,11-13,15H,3-7,9-10H2,1-2H3
• InChIKey: FSVPCXURDOTHGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[4-(1-ethylimidazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.29600352
• LogD (pH = 7.4): 0.947811
• Log P: 0.97861326
• 摩尔折射率: 101.3226 cm^3
• 极化性: 34.123425 Å^3
• 极化表面积: 55.95 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: 3
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.99
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 5