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

• ChemBase编号: 512930
• 分子式: C20H24N6
• 平均质量: 348.44476
• 单一同位素质量: 348.2062448
• SMILES: c1(n(nc(n1)C(C)C)c1ncccc1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: CC(c1nc(n(n1)c1ccccn1)C(c1cccnc1)N1CCCC1)C
• InChI: InChI=1S/C20H24N6/c1-15(2)19-23-20(26(24-19)17-9-3-4-11-22-17)18(25-12-5-6-13-25)16-8-7-10-21-14-16/h3-4,7-11,14-15,18H,5-6,12-13H2,1-2H3
• InChIKey: VTQXGFNASDWWLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.612443
• LogD (pH = 7.4): 3.5146537
• Log P: 3.5551972
• 摩尔折射率: 103.1879 cm^3
• 极化性: 39.096474 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.04
• LOG S: -1.18
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5