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

• ChemBase编号: 396924
• 分子式: C28H33N5O3
• 平均质量: 487.59332
• 单一同位素质量: 487.25833994
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1cc2c(OCCO2)cc1)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1ccc2c(c1)OCCO2)C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C28H33N5O3/c1-2-33-24-10-11-30(19-21-8-9-25-26(18-21)36-17-16-35-25)20-23(24)27(29-33)28(34)32-14-12-31(13-15-32)22-6-4-3-5-7-22/h3-9,18H,2,10-17,19-20H2,1H3
• InChIKey: PMFOHSCPGXKDFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• IUPAC传统名: 1-[5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl]-4-phenylpiperazine
• 别名: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-1-ethyl-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9414234
• LogD (pH = 7.4): 3.024218
• Log P: 3.0901868
• 摩尔折射率: 152.1686 cm^3
• 极化性: 52.93585 Å^3
• 极化表面积: 63.07 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: 6
• 质子供体: 0
• Log P: 2.69
• LOG S: -5.01
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 4