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

• ChemBase编号: 363622
• 分子式: C26H31N7O2
• 平均质量: 473.57004
• 单一同位素质量: 473.25392327
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1cc(n[nH]1)C1CC1)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1[nH]nc(c1)C1CC1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H31N7O2/c1-2-33-23-10-11-32(25(34)22-16-21(27-28-22)18-8-9-18)17-20(23)24(29-33)26(35)31-14-12-30(13-15-31)19-6-4-3-5-7-19/h3-7,16,18H,2,8-15,17H2,1H3,(H,27,28)
• InChIKey: HMDQTKLZCPKITH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.68194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0652542
• LogD (pH = 7.4): 2.066747
• Log P: 2.0690017
• 摩尔折射率: 147.0959 cm^3
• 极化性: 49.72911 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -7.09
• 极化表面积: 90.36 Å^2
• 可自由旋转的化学键: 4