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

• ChemBase编号: 602763
• 分子式: C25H27N5O3
• 平均质量: 445.51358
• 单一同位素质量: 445.21138975
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1ccc(cc1)O)C(=O)N1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)Cc1ccccc1
• InChI: InChI=1S/C25H27N5O3/c31-20-8-6-19(7-9-20)14-28-12-10-22-21(16-28)24(25(33)29-13-11-26-23(32)17-29)27-30(22)15-18-4-2-1-3-5-18/h1-9,31H,10-17H2,(H,26,32)
• InChIKey: WEGSHZWLCPWDHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-benzyl-5-[(4-hydroxyphenyl)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-hydroxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperazin-2-one
• 别名: 4-{[1-benzyl-5-(4-hydroxybenzyl)-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: 9.490454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22229433
• LogD (pH = 7.4): 1.5056764
• Log P: 1.6261063
• 摩尔折射率: 137.342 cm^3
• 极化性: 47.463203 Å^3
• 极化表面积: 90.7 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: 2
• Log P: 1.95
• LOG S: -2.53
• 极化表面积: 90.7 Å^2
• 可自由旋转的化学键: 5