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

• ChemBase编号: 429564
• 分子式: C19H25ClN4
• 平均质量: 344.8816
• 单一同位素质量: 344.1767745
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC2(c3c(NC2)cccc3)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC2(CC1)CNc1c2cccc1)Cl)C
• InChI: InChI=1S/C19H25ClN4/c1-3-16-14(18(20)23(2)22-16)12-24-10-8-19(9-11-24)13-21-17-7-5-4-6-15(17)19/h4-7,21H,3,8-13H2,1-2H3
• InChIKey: ZSCYXZCJCPZTDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• IUPAC传统名: 1'-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]
• 别名: 1'-[(5-chloro-3-ethyl-1-methyl-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): 0.025412574
• LogD (pH = 7.4): 1.8260806
• Log P: 2.7752843
• 摩尔折射率: 112.4963 cm^3
• 极化性: 38.01307 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.14
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3