3-methyl-4-[5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 407080
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(n(nc(n1)C1COCC1)c1c(cncc1)C)c1c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)c1nc(nn1c1ccncc1C)C1COCC1
• InChI: InChI=1S/C19H24N6O/c1-4-8-24-14(3)16(11-21-24)19-22-18(15-6-9-26-12-15)23-25(19)17-5-7-20-10-13(17)2/h5,7,10-11,15H,4,6,8-9,12H2,1-3H3
• InChIKey: YIVTXFSQDLOOCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-[5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-3-(oxolan-3-yl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 3-methyl-4-[5-(5-methyl-1-propylpyrazol-4-yl)-3-(oxolan-3-yl)-1,2,4-triazol-1-yl]pyridine
• 别名: 3-methyl-4-[5-(5-methyl-1-propyl-1H-pyrazol-4-yl)-3-(tetrahydrofuran-3-yl)-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): 1.5368439
• LogD (pH = 7.4): 2.1185415
• Log P: 2.5263119
• 摩尔折射率: 123.5255 cm^3
• 极化性: 38.92747 Å^3
• 极化表面积: 70.65 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: 2.65
• LOG S: -4.03
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 5