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

• ChemBase编号: 624386
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)N1Cc2c([nH]nc2CC)CC1)CC
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)Cn1nc(n(c1=O)CC)c1ccccc1
• InChI: InChI=1S/C20H24N6O2/c1-3-16-15-12-24(11-10-17(15)22-21-16)18(27)13-26-20(28)25(4-2)19(23-26)14-8-6-5-7-9-14/h5-9H,3-4,10-13H2,1-2H3,(H,21,22)
• InChIKey: YBJWSGHHDJJXOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.432403
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8079972
• LogD (pH = 7.4): 1.8086123
• Log P: 1.8086202
• 摩尔折射率: 106.8942 cm^3
• 极化性: 39.733597 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: 0.95
• LOG S: -2.79
• 极化表面积: 88.81 Å^2
• 可自由旋转的化学键: 5