1-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 372190
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: n1(nc(cc1C)C)C1CN(Cc2ncc[nH]2)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C13H19N5/c1-10-7-11(2)18(16-10)12-3-6-17(8-12)9-13-14-4-5-15-13/h4-5,7,12H,3,6,8-9H2,1-2H3,(H,14,15)
• InChIKey: PDAAGDBXGPBZQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3,5-dimethylpyrazole
• 别名: 1-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-yl]-3,5-dimethyl-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 12.618462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9098103
• LogD (pH = 7.4): 0.25601104
• Log P: 0.3780533
• 摩尔折射率: 82.1827 cm^3
• 极化性: 26.991198 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.46
• LOG S: -0.38
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 3