1-{1-ethyl-5-[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: 835176
• 分子式: C26H33N7O2
• 平均质量: 475.58592
• 单一同位素质量: 475.26957333
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1cc(n[nH]1)C(C)C)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1[nH]nc(c1)C(C)C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H33N7O2/c1-4-33-23-10-11-32(25(34)22-16-21(18(2)3)27-28-22)17-20(23)24(29-33)26(35)31-14-12-30(13-15-31)19-8-6-5-7-9-19/h5-9,16,18H,4,10-15,17H2,1-3H3,(H,27,28)
• InChIKey: HRCLAHKCMKDSIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-ethyl-5-[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-2H-pyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-5-[(3-isopropyl-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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -7.09
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.528971
• LogD (pH = 7.4): 2.5306447
• Log P: 2.5327275
• 摩尔折射率: 148.8981 cm^3
• 极化性: 50.45096 Å^3
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.717248
• 质子受体: 5