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

• ChemBase编号: 598844
• 分子式: C30H31N5O2
• 平均质量: 493.59944
• 单一同位素质量: 493.24777526
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1c3c(ccc1)cccc3)C2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1cccc2c1cccc2)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C30H31N5O2/c1-2-35-27-15-16-34(29(36)25-14-8-10-22-9-6-7-13-24(22)25)21-26(27)28(31-35)30(37)33-19-17-32(18-20-33)23-11-4-3-5-12-23/h3-14H,2,15-21H2,1H3
• InChIKey: UUFQKQDTHCKUKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(naphthalene-1-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(naphthalene-1-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-5-(1-naphthoyl)-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): 3.919496
• LogD (pH = 7.4): 3.923081
• Log P: 3.923127
• 摩尔折射率: 157.9905 cm^3
• 极化性: 55.68507 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: 2.99
• LOG S: -6.92
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3