1'-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]spiro[indene-1,4'-piperidine]

• ChemBase编号: 795029
• 分子式: C22H27N3O
• 平均质量: 349.46928
• 单一同位素质量: 349.2154125
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(CC1)C=Cc1c2cccc1)C(C)C
• InChI: InChI=1S/C22H27N3O/c1-4-25-20(15-19(23-25)16(2)3)21(26)24-13-11-22(12-14-24)10-9-17-7-5-6-8-18(17)22/h5-10,15-16H,4,11-14H2,1-3H3
• InChIKey: FEJZEFQBHNUTEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.29

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6924405
• LogD (pH = 7.4): 3.692509
• Log P: 3.69251
• 摩尔折射率: 117.8685 cm^3
• 极化性: 39.883934 Å^3
• 极化表面积: 38.13 Å^2