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

• ChemBase编号: 687714
• 分子式: C19H21N3O
• 平均质量: 307.38954
• 单一同位素质量: 307.16846231
• SMILES: c1(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCC2(CC1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C19H21N3O/c1-14-16(13-21(2)20-14)18(23)22-11-9-19(10-12-22)8-7-15-5-3-4-6-17(15)19/h3-8,13H,9-12H2,1-2H3
• InChIKey: UGXNGJMASHBXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(1,3-dimethyl-1H-pyrazole-4-carbonyl)spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-(1,3-dimethylpyrazole-4-carbonyl)spiro[indene-1,4'-piperidine]
• 别名: 1'-[(1,3-dimethyl-1H-pyrazol-4-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): 2.1720343
• LogD (pH = 7.4): 2.1721768
• Log P: 2.1721785
• 摩尔折射率: 104.041 cm^3
• 极化性: 34.353092 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.31
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 1