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

• ChemBase编号: 565290
• 分子式: C25H30N6O
• 平均质量: 430.5453
• 单一同位素质量: 430.24810961
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1ncccc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1ccccn1)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C25H30N6O/c1-2-31-23-11-13-28(18-20-8-6-7-12-26-20)19-22(23)24(27-31)25(32)30-16-14-29(15-17-30)21-9-4-3-5-10-21/h3-10,12H,2,11,13-19H2,1H3
• InChIKey: AXYFTONOAHOVKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(pyridin-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-(2-pyridinylmethyl)-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): 1.9322034
• LogD (pH = 7.4): 2.4289258
• Log P: 2.4408538
• 摩尔折射率: 138.5321 cm^3
• 极化性: 47.72749 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: 1.26
• LOG S: -4.38
• 极化表面积: 57.5 Å^2
• 可自由旋转的化学键: 4