1'-[1-(propan-2-yl)-1H-pyrazole-5-carbonyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 830454
• 分子式: C20H23N3O
• 平均质量: 321.41612
• 单一同位素质量: 321.18411237
• SMILES: c1(n(ncc1)C(C)C)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: CC(n1nccc1C(=O)N1CCC2(CC1)C=Cc1c2cccc1)C
• InChI: InChI=1S/C20H23N3O/c1-15(2)23-18(8-12-21-23)19(24)22-13-10-20(11-14-22)9-7-16-5-3-4-6-17(16)20/h3-9,12,15H,10-11,13-14H2,1-2H3
• InChIKey: NOMGESSMJDQPLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[1-(propan-2-yl)-1H-pyrazole-5-carbonyl]spiro[indene-1,4'-piperidine]
• IUPAC传统名: 1'-(2-isopropylpyrazole-3-carbonyl)spiro[indene-1,4'-piperidine]
• 别名: 1'-[(1-isopropyl-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): 2.7341795
• LogD (pH = 7.4): 2.7341924
• Log P: 2.7341926
• 摩尔折射率: 108.4944 cm^3
• 极化性: 36.2784 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.99
• LOG S: -3.24
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 2