2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-5-ethylpyridine

• ChemBase编号: 698927
• 分子式: C17H24N4
• 平均质量: 284.39926
• 单一同位素质量: 284.20009679
• SMILES: n1(nc(cc1C)C)C1CN(CC1)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C17H24N4/c1-4-15-5-6-16(18-10-15)11-20-8-7-17(12-20)21-14(3)9-13(2)19-21/h5-6,9-10,17H,4,7-8,11-12H2,1-3H3
• InChIKey: JSWBSZYIBMAUGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-5-ethylpyridine
• IUPAC传统名: 2-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-5-ethylpyridine
• 别名: 2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-5-ethylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3976631
• LogD (pH = 7.4): 1.9677737
• Log P: 2.2451463
• 摩尔折射率: 96.864 cm^3
• 极化性: 32.890972 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.28
• LOG S: -0.91
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4