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

• ChemBase编号: 615225
• 分子式: C21H25N3O
• 平均质量: 335.4427
• 单一同位素质量: 335.19976244
• SMILES: c1(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC2(CC1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C21H25N3O/c1-3-12-24-15-18(16(2)22-24)20(25)23-13-10-21(11-14-23)9-8-17-6-4-5-7-19(17)21/h4-9,15H,3,10-14H2,1-2H3
• InChIKey: DOHFTLQNAKZISM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-(3-methyl-1-propylpyrazole-4-carbonyl)spiro[indene-1,4'-piperidine]
• 别名: 1'-[(3-methyl-1-propyl-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): 3.0513752
• LogD (pH = 7.4): 3.0515072
• Log P: 3.051509
• 摩尔折射率: 113.3136 cm^3
• 极化性: 38.039406 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: 3.25
• LOG S: -4.42
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3