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

• ChemBase编号: 338092
• 分子式: C26H30N6O3
• 平均质量: 474.5548
• 单一同位素质量: 474.23793885
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1c(nccc1)OC)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1cccnc1OC)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H30N6O3/c1-3-32-22-11-13-31(25(33)20-10-7-12-27-24(20)35-2)18-21(22)23(28-32)26(34)30-16-14-29(15-17-30)19-8-5-4-6-9-19/h4-10,12H,3,11,13-18H2,1-2H3
• InChIKey: JJDAHXDWNZNYHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(2-methoxypyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(2-methoxypyridine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-5-[(2-methoxy-3-pyridinyl)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): 2.1490698
• LogD (pH = 7.4): 2.152717
• Log P: 2.1527638
• 摩尔折射率: 146.1601 cm^3
• 极化性: 49.82238 Å^3
• 极化表面积: 83.8 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: 0
• Log P: 1.49
• LOG S: -5.84
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 3