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

• ChemBase编号: 524997
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(C2CN(C(=O)CCc3cn(nc3)C)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C19H29N5O/c1-3-4-10-23-12-9-20-19(23)17-6-5-11-24(15-17)18(25)8-7-16-13-21-22(2)14-16/h9,12-14,17H,3-8,10-11,15H2,1-2H3
• InChIKey: XOZQGBIEGIHQNN-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-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 3-(1-butyl-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): 1.4337745
• LogD (pH = 7.4): 2.0726926
• Log P: 2.1016119
• 摩尔折射率: 110.2936 cm^3
• 极化性: 37.801975 Å^3
• 极化表面积: 55.95 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: 0
• Log P: 1.68
• LOG S: -3.14
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7