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

• ChemBase编号: 506165
• 分子式: C27H33N7O2
• 平均质量: 487.59662
• 单一同位素质量: 487.26957333
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1[nH]nc3c1CCCC3)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1[nH]nc2c1CCCC2)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H33N7O2/c1-2-34-23-12-13-33(26(35)24-20-10-6-7-11-22(20)28-29-24)18-21(23)25(30-34)27(36)32-16-14-31(15-17-32)19-8-4-3-5-9-19/h3-5,8-9H,2,6-7,10-18H2,1H3,(H,28,29)
• InChIKey: BJHHDSMMTMKCSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.313138
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.480273
• LogD (pH = 7.4): 2.4839065
• Log P: 2.4840055
• 摩尔折射率: 152.1636 cm^3
• 极化性: 51.490196 Å^3
• 极化表面积: 90.36 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -7.14
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 3