5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 742356
• 分子式: C17H20N6
• 平均质量: 308.3809
• 单一同位素质量: 308.17494467
• SMILES: c1(c2c([nH]n1)CCN(C2)C)c1n(ncn1)CCc1ccccc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)c1ncnn1CCc1ccccc1
• InChI: InChI=1S/C17H20N6/c1-22-9-8-15-14(11-22)16(21-20-15)17-18-12-19-23(17)10-7-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,20,21)
• InChIKey: SOCNVPHNGNXIHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-{5-methyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl}-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 5-methyl-3-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.374934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9697911
• LogD (pH = 7.4): 0.70688796
• Log P: 2.1151102
• 摩尔折射率: 113.7603 cm^3
• 极化性: 34.54795 Å^3
• 极化表面积: 62.63 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: 1
• Log P: 1.52
• LOG S: -1.74
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4