1'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

• ChemBase编号: 524535
• 分子式: C20H28N4
• 平均质量: 324.46312
• 单一同位素质量: 324.23139692
• SMILES: c1(c(n(nc1)CCC)C)CN1CCC2(c3c(NC2)cccc3)CC1
• Canonical SMILES: CCCn1ncc(c1C)CN1CCC2(CC1)CNc1c2cccc1
• InChI: InChI=1S/C20H28N4/c1-3-10-24-16(2)17(13-22-24)14-23-11-8-20(9-12-23)15-21-19-7-5-4-6-18(19)20/h4-7,13,21H,3,8-12,14-15H2,1-2H3
• InChIKey: CDASHOOXZFNRLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• IUPAC传统名: 1'-[(5-methyl-1-propylpyrazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• 别名: 1'-[(5-methyl-1-propyl-1H-pyrazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.16614246
• LogD (pH = 7.4): 1.6201184
• Log P: 2.7032146
• 摩尔折射率: 112.8943 cm^3
• 极化性: 37.97018 Å^3
• 极化表面积: 33.09 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: 2
• 质子供体: 1
• Log P: 2.49
• LOG S: -2.69
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4