4-{1-benzyl-5-[(5-methylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one

• ChemBase编号: 485541
• 分子式: C24H27N5O3
• 平均质量: 433.50288
• 单一同位素质量: 433.21138975
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1oc(cc1)C)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)Cc1ccc(o1)C)Cc1ccccc1
• InChI: InChI=1S/C24H27N5O3/c1-17-7-8-19(32-17)14-27-11-9-21-20(15-27)23(24(31)28-12-10-25-22(30)16-28)26-29(21)13-18-5-3-2-4-6-18/h2-8H,9-16H2,1H3,(H,25,30)
• InChIKey: PCWKERBGJCZHOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-benzyl-5-[(5-methylfuran-2-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• IUPAC传统名: 4-{1-benzyl-5-[(5-methylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• 别名: 4-({1-benzyl-5-[(5-methyl-2-furyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl}carbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.606624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13430656
• LogD (pH = 7.4): 1.0910674
• Log P: 1.1894796
• 摩尔折射率: 132.9017 cm^3
• 极化性: 45.50211 Å^3
• 极化表面积: 83.61 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: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -2.55
• 极化表面积: 83.61 Å^2
• 可自由旋转的化学键: 5