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

• ChemBase编号: 371387
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)C(=O)CC1CCCC1)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)C(=O)CC1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C25H31N5O3/c31-22-17-29(13-11-26-22)25(33)24-20-16-28(23(32)14-18-6-4-5-7-18)12-10-21(20)30(27-24)15-19-8-2-1-3-9-19/h1-3,8-9,18H,4-7,10-17H2,(H,26,31)
• InChIKey: NCWKEWDUORHJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-benzyl-5-(2-cyclopentylacetyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• IUPAC传统名: 4-[1-benzyl-5-(2-cyclopentylacetyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
• 别名: 4-{[1-benzyl-5-(cyclopentylacetyl)-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: 13.502388
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.289627
• LogD (pH = 7.4): 1.2896276
• Log P: 1.2896279
• 摩尔折射率: 136.196 cm^3
• 极化性: 47.365 Å^3
• 极化表面积: 87.54 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: 1.32
• LOG S: -3.56
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5