1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methylpentane-1,2-dione

• ChemBase编号: 319592
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: c1(c2c(n(n1)CC)CCN(C2)C(=O)C(=O)CC(C)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)C(=O)CC(C)C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H33N5O3/c1-4-30-21-10-11-29(24(32)22(31)16-18(2)3)17-20(21)23(26-30)25(33)28-14-12-27(13-15-28)19-8-6-5-7-9-19/h5-9,18H,4,10-17H2,1-3H3
• InChIKey: YCDMJOKLLJPXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methylpentane-1,2-dione
• IUPAC传统名: 1-[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-4-methylpentane-1,2-dione
• 别名: 1-{1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-4-methyl-1-oxo-2-pentanone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7971883
• LogD (pH = 7.4): 2.800773
• Log P: 2.800819
• 摩尔折射率: 139.9923 cm^3
• 极化性: 48.093098 Å^3
• 极化表面积: 78.75 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: 0
• Log P: 1.08
• LOG S: -5.06
• 极化表面积: 78.75 Å^2
• 可自由旋转的化学键: 4