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

• ChemBase编号: 315746
• 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(C2)C(=O)c1cc2c(cc1)cccc2)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1ccc2c(c1)cccc2)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C30H31N5O2/c1-2-35-27-14-15-34(29(36)24-13-12-22-8-6-7-9-23(22)20-24)21-26(27)28(31-35)30(37)33-18-16-32(17-19-33)25-10-4-3-5-11-25/h3-13,20H,2,14-19,21H2,1H3
• InChIKey: HETNJXKXOIZXKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-5-(naphthalene-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[1-ethyl-5-(naphthalene-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 1-ethyl-5-(2-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: 55.682228 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: -6.96
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 3