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

• ChemBase编号: 819763
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(C2CN(C(=O)CCn3nccc3C)CCC2)n(ccn1)CCCC
• Canonical SMILES: CCCCn1ccnc1C1CCCN(C1)C(=O)CCn1nccc1C
• InChI: InChI=1S/C19H29N5O/c1-3-4-11-22-14-10-20-19(22)17-6-5-12-23(15-17)18(25)8-13-24-16(2)7-9-21-24/h7,9-10,14,17H,3-6,8,11-13,15H2,1-2H3
• InChIKey: QOLOAMVZCJWHBA-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-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(1-butylimidazol-2-yl)piperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: 3-(1-butyl-1H-imidazol-2-yl)-1-[3-(5-methyl-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): 1.2657337
• LogD (pH = 7.4): 1.9049296
• Log P: 1.9338522
• 摩尔折射率: 110.3187 cm^3
• 极化性: 37.805084 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: 2.23
• LOG S: -3.61
• 极化表面积: 55.95 Å^2
• 可自由旋转的化学键: 7