1-{1-ethyl-5-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine

• ChemBase编号: 458859
• 分子式: C27H35N7O2
• 平均质量: 489.6125
• 单一同位素质量: 489.2852234
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1n(nc(c1)C(C)C)C)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1cc(nn1C)C(C)C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H35N7O2/c1-5-34-23-11-12-33(26(35)24-17-22(19(2)3)28-30(24)4)18-21(23)25(29-34)27(36)32-15-13-31(14-16-32)20-9-7-6-8-10-20/h6-10,17,19H,5,11-16,18H2,1-4H3
• InChIKey: FTXUKZKCKWVKIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-5-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-5-[(3-isopropyl-1-methyl-1H-pyrazol-5-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6526995
• LogD (pH = 7.4): 2.6563568
• Log P: 2.6564035
• 摩尔折射率: 164.1141 cm^3
• 极化性: 52.209194 Å^3
• 极化表面积: 79.5 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: 1.64
• LOG S: -6.88
• 极化表面积: 79.5 Å^2
• 可自由旋转的化学键: 3