3-methyl-1-(2-oxo-2-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 586583
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(=O)n(nc1C)CC(=O)N1Cc2c(n[nH]c2)CC1)CCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)Cn1nc(n(c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C19H22N6O2/c1-14-22-25(19(27)24(14)10-7-15-5-3-2-4-6-15)13-18(26)23-9-8-17-16(12-23)11-20-21-17/h2-6,11H,7-10,12-13H2,1H3,(H,20,21)
• InChIKey: KYXLPQXFUPUBNV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.638094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1173356
• LogD (pH = 7.4): 1.117389
• Log P: 1.1173899
• 摩尔折射率: 101.0586 cm^3
• 极化性: 37.990913 Å^3
• 极化表面积: 84.9 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: 4
• 质子供体: 1
• Log P: -0.13
• LOG S: -3.07
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 5