4-[5-(1-benzothiophen-2-ylmethyl)-1-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one

• ChemBase编号: 569198
• 分子式: C27H27N5O2S
• 平均质量: 485.60058
• 单一同位素质量: 485.18854613
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1sc2c(c1)cccc2)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)Cc1cc2c(s1)cccc2)Cc1ccccc1
• InChI: InChI=1S/C27H27N5O2S/c33-25-18-31(13-11-28-25)27(34)26-22-17-30(16-21-14-20-8-4-5-9-24(20)35-21)12-10-23(22)32(29-26)15-19-6-2-1-3-7-19/h1-9,14H,10-13,15-18H2,(H,28,33)
• InChIKey: BYEOQAOPAJLQDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1-benzothiophen-2-ylmethyl)-1-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[5-(1-benzothiophen-2-ylmethyl)-1-benzyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• 别名: 4-{[5-(1-benzothien-2-ylmethyl)-1-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: 13.60926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9272278
• LogD (pH = 7.4): 2.5726306
• Log P: 2.9381359
• 摩尔折射率: 148.4853 cm^3
• 极化性: 53.014984 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 3.87
• LOG S: -3.89
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5