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

• ChemBase编号: 636223
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)C(N1CCCC1)c1cnccc1
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)C(c1cccnc1)N1CCCC1)C
• InChI: InChI=1S/C21H26N6/c1-16(2)14-18-24-21(27(25-18)19-9-3-4-11-23-19)20(26-12-5-6-13-26)17-8-7-10-22-15-17/h3-4,7-11,15-16,20H,5-6,12-14H2,1-2H3
• InChIKey: JVKVEEGSNPNQBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methylpropyl)-5-[pyridin-3-yl(pyrrolidin-1-yl)methyl]-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-[3-(2-methylpropyl)-5-[pyridin-3-yl(pyrrolidin-1-yl)methyl]-1,2,4-triazol-1-yl]pyridine
• 别名: 2-{3-isobutyl-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): 2.7654302
• LogD (pH = 7.4): 3.7021177
• Log P: 3.7467058
• 摩尔折射率: 107.763 cm^3
• 极化性: 40.93998 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -1.54
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6