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

• ChemBase编号: 605078
• 分子式: C29H34N6O2
• 平均质量: 498.61926
• 单一同位素质量: 498.27432436
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1ccc(N2CCCC2)cc1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C29H34N6O2/c36-27-21-34(17-13-30-27)29(37)28-25-20-32(18-23-8-10-24(11-9-23)33-14-4-5-15-33)16-12-26(25)35(31-28)19-22-6-2-1-3-7-22/h1-3,6-11H,4-5,12-21H2,(H,30,36)
• InChIKey: XPMKRLUJRFGRHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-benzyl-5-{[4-(pyrrolidin-1-yl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one
• IUPAC传统名: 4-(1-benzyl-5-{[4-(pyrrolidin-1-yl)phenyl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl)piperazin-2-one
• 别名: 4-({1-benzyl-5-[4-(1-pyrrolidinyl)benzyl]-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: 13.715312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7032292
• LogD (pH = 7.4): 2.2254515
• Log P: 2.443513
• 摩尔折射率: 157.3307 cm^3
• 极化性: 54.628113 Å^3
• 极化表面积: 73.71 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: 3.41
• LOG S: -3.92
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 6