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

• ChemBase编号: 541200
• 分子式: C27H31N5O3
• 平均质量: 473.56674
• 单一同位素质量: 473.24268988
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1c(OC)cccc1)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: COc1ccccc1C(=O)N1CCc2c(C1)c(nn2CC)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H31N5O3/c1-3-32-23-13-14-31(26(33)21-11-7-8-12-24(21)35-2)19-22(23)25(28-32)27(34)30-17-15-29(16-18-30)20-9-5-4-6-10-20/h4-12H,3,13-19H2,1-2H3
• InChIKey: JOYAGHBLWUSPHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(2-methoxybenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(2-methoxybenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-5-(2-methoxybenzoyl)-3-[(4-phenyl-1-piperazinyl)carbonyl]-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): 2.7723482
• LogD (pH = 7.4): 2.775933
• Log P: 2.7759788
• 摩尔折射率: 148.0035 cm^3
• 极化性: 50.698658 Å^3
• 极化表面积: 70.91 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: 2.03
• LOG S: -5.83
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3