2-[3-(2-methylpropyl)-5-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 643305
• 分子式: C20H31N5
• 平均质量: 341.49364
• 单一同位素质量: 341.25794602
• SMILES: n1(c(nc(n1)CC(C)C)CC1CCN(CC1)C(C)C)c1ncccc1
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccccn1)CC1CCN(CC1)C(C)C)C
• InChI: InChI=1S/C20H31N5/c1-15(2)13-18-22-20(25(23-18)19-7-5-6-10-21-19)14-17-8-11-24(12-9-17)16(3)4/h5-7,10,15-17H,8-9,11-14H2,1-4H3
• InChIKey: WWSGPRMLCLNZHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methylpropyl)-5-{[1-(propan-2-yl)piperidin-4-yl]methyl}-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-{5-[(1-isopropylpiperidin-4-yl)methyl]-3-(2-methylpropyl)-1,2,4-triazol-1-yl}pyridine
• 别名: 2-{3-isobutyl-5-[(1-isopropylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6884386
• LogD (pH = 7.4): 2.039008
• Log P: 4.1904554
• 摩尔折射率: 104.0608 cm^3
• 极化性: 39.54183 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.8
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6