2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one

• ChemBase编号: 397979
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(C(C(=O)N2CCC3(C=Cc4c3cccc4)CC2)N)c([nH]nc1C)C
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C20H24N4O/c1-13-17(14(2)23-22-13)18(21)19(25)24-11-9-20(10-12-24)8-7-15-5-3-4-6-16(15)20/h3-8,18H,9-12,21H2,1-2H3,(H,22,23)
• InChIKey: DHJMRFSIZVNKND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethan-1-one
• IUPAC传统名: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{spiro[indene-1,4'-piperidine]-1'-yl}ethanone
• 别名: 1-(3,5-dimethyl-1H-pyrazol-4-yl)-2-oxo-2-(1'H-spiro[indene-1,4'-piperidin]-1'-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.927892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.44803926
• LogD (pH = 7.4): 1.1167384
• Log P: 1.406189
• 摩尔折射率: 101.0218 cm^3
• 极化性: 37.932224 Å^3
• 极化表面积: 75.01 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: 2
• Log P: 2.82
• LOG S: -4.06
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 2