1-[1-ethyl-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine

• ChemBase编号: 650556
• 分子式: C23H27N7O3
• 平均质量: 449.50558
• 单一同位素质量: 449.21753776
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1nonc1C)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1nonc1C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H27N7O3/c1-3-30-19-9-10-29(22(31)20-16(2)25-33-26-20)15-18(19)21(24-30)23(32)28-13-11-27(12-14-28)17-7-5-4-6-8-17/h4-8H,3,9-15H2,1-2H3
• InChIKey: ACHJLVNOOQMSFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-3-[(4-phenyl-1-piperazinyl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0360852
• LogD (pH = 7.4): 1.03967
• Log P: 1.0397159
• 摩尔折射率: 136.1304 cm^3
• 极化性: 45.14455 Å^3
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.07
• LOG S: -4.38
• 极化表面积: 100.6 Å^2
• 可自由旋转的化学键: 3