4-[5-(1-ethylpyrrolidin-3-yl)-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 555256
• 分子式: C16H23N5
• 平均质量: 285.38732
• 单一同位素质量: 285.19534576
• SMILES: n1c(n(nc1c1ccncc1)C(C)C)C1CN(CC1)CC
• Canonical SMILES: CCN1CCC(C1)c1nc(nn1C(C)C)c1ccncc1
• InChI: InChI=1S/C16H23N5/c1-4-20-10-7-14(11-20)16-18-15(19-21(16)12(2)3)13-5-8-17-9-6-13/h5-6,8-9,12,14H,4,7,10-11H2,1-3H3
• InChIKey: NARJJSDQFKDVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-ethylpyrrolidin-3-yl)-1-(propan-2-yl)-1H-1,2,4-triazol-3-yl]pyridine
• IUPAC传统名: 4-[5-(1-ethylpyrrolidin-3-yl)-1-isopropyl-1,2,4-triazol-3-yl]pyridine
• 别名: 4-[5-(1-ethylpyrrolidin-3-yl)-1-isopropyl-1H-1,2,4-triazol-3-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.96328247
• LogD (pH = 7.4): 0.7192616
• Log P: 2.2626803
• 摩尔折射率: 106.7177 cm^3
• 极化性: 32.850113 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -2.14
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4