1'-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)spiro[indene-1,4'-piperidine]

• ChemBase编号: 573848
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC2(CC1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C21H25N3O/c1-3-6-17-15-19(23(2)22-17)20(25)24-13-11-21(12-14-24)10-9-16-7-4-5-8-18(16)21/h4-5,7-10,15H,3,6,11-14H2,1-2H3
• InChIKey: SDWJJSKFVSQJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-(2-methyl-5-propylpyrazole-3-carbonyl)spiro[indene-1,4'-piperidine]
• 别名: 1'-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]spiro[indene-1,4'-piperidine]

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2371948
• LogD (pH = 7.4): 3.2372832
• Log P: 3.2372842
• 摩尔折射率: 113.1464 cm^3
• 极化性: 38.04067 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.63
• LOG S: -3.89
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3