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

• ChemBase编号: 446006
• 分子式: C27H31N5O2
• 平均质量: 457.56734
• 单一同位素质量: 457.24777526
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1c(C)cccc1)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1ccccc1C)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H31N5O2/c1-3-32-24-13-14-31(26(33)22-12-8-7-9-20(22)2)19-23(24)25(28-32)27(34)30-17-15-29(16-18-30)21-10-5-4-6-11-21/h4-12H,3,13-19H2,1-2H3
• InChIKey: IAIGHGRYCVZSCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(2-methylbenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(2-methylbenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-5-(2-methylbenzoyl)-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4434407
• LogD (pH = 7.4): 3.4470255
• Log P: 3.4470716
• 摩尔折射率: 146.5815 cm^3
• 极化性: 49.93623 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.31
• LOG S: -6.13
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3