4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-1-propyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 550615
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c12c(c(nn1CCC)C)C(c1cc(Cn3ncnc3)c(cc1)OC)CC(=O)N2
• Canonical SMILES: CCCn1nc(c2c1NC(=O)CC2c1ccc(c(c1)Cn1cncn1)OC)C
• InChI: InChI=1S/C20H24N6O2/c1-4-7-26-20-19(13(2)24-26)16(9-18(27)23-20)14-5-6-17(28-3)15(8-14)10-25-12-21-11-22-25/h5-6,8,11-12,16H,4,7,9-10H2,1-3H3,(H,23,27)
• InChIKey: RUBASNUFSVXZOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-1-propyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-1-propyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-3-methyl-1-propyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.252547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7727629
• LogD (pH = 7.4): 1.7734268
• Log P: 1.7734358
• 摩尔折射率: 130.0036 cm^3
• 极化性: 39.745735 Å^3
• 极化表面积: 86.86 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.14
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 6