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

• ChemBase编号: 686742
• 分子式: C23H28N6OS
• 平均质量: 436.57302
• 单一同位素质量: 436.20453055
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1nccs1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1nccs1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H28N6OS/c1-2-29-20-8-10-26(17-21-24-9-15-31-21)16-19(20)22(25-29)23(30)28-13-11-27(12-14-28)18-6-4-3-5-7-18/h3-7,9,15H,2,8,10-14,16-17H2,1H3
• InChIKey: XGGGHYANOFTUHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-3-[(4-phenyl-1-piperazinyl)carbonyl]-5-(1,3-thiazol-2-ylmethyl)-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): 1.9566052
• LogD (pH = 7.4): 2.3022785
• Log P: 2.3090136
• 摩尔折射率: 135.7466 cm^3
• 极化性: 46.414303 Å^3
• 极化表面积: 57.5 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: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -4.19
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4