N-(5-{[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)acetamide

• ChemBase编号: 786177
• 分子式: C26H32N6O2S
• 平均质量: 492.63628
• 单一同位素质量: 492.23074529
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1sc(NC(=O)C)cc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1ccc(s1)NC(=O)C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C26H32N6O2S/c1-3-32-23-11-12-29(17-21-9-10-24(35-21)27-19(2)33)18-22(23)25(28-32)26(34)31-15-13-30(14-16-31)20-7-5-4-6-8-20/h4-10H,3,11-18H2,1-2H3,(H,27,33)
• InChIKey: JYEVQGOESLIALN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-{[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)acetamide
• IUPAC传统名: N-(5-{[1-ethyl-3-(4-phenylpiperazine-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}thiophen-2-yl)acetamide
• 别名: N-[5-({1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-2-thienyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.175709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7494987
• LogD (pH = 7.4): 2.8283043
• Log P: 2.8936422
• 摩尔折射率: 152.124 cm^3
• 极化性: 52.184532 Å^3
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.84
• LOG S: -5.92
• 极化表面积: 73.71 Å^2
• 可自由旋转的化学键: 5