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

• ChemBase编号: 757109
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C22H21N3O2/c1-15-6-7-20(27-15)18-14-19(24-23-18)21(26)25-12-10-22(11-13-25)9-8-16-4-2-3-5-17(16)22/h2-9,14H,10-13H2,1H3,(H,23,24)
• InChIKey: LWJZTRIJTKUVSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.66693
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1297274
• LogD (pH = 7.4): 3.1077158
• Log P: 3.1300173
• 摩尔折射率: 106.4158 cm^3
• 极化性: 40.43103 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.33
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 2