N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide

• ChemBase编号: 772554
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(NC(=O)N2CCC3(c4c(CC3O)cccc4)CC2)c(c(nn1C)C)CC
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)N1CCC2(CC1)C(O)Cc1c2cccc1)C
• InChI: InChI=1S/C21H28N4O2/c1-4-16-14(2)23-24(3)19(16)22-20(27)25-11-9-21(10-12-25)17-8-6-5-7-15(17)13-18(21)26/h5-8,18,26H,4,9-13H2,1-3H3,(H,22,27)
• InChIKey: KNTIVCLOVKBUIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• IUPAC传统名: N-(4-ethyl-2,5-dimethylpyrazol-3-yl)-2-hydroxy-2,3-dihydrospiro[indene-1,4'-piperidine]-1'-carboxamide
• 别名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-2-hydroxy-2,3-dihydro-1'H-spiro[indene-1,4'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.684573
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3209074
• LogD (pH = 7.4): 2.3213885
• Log P: 2.321395
• 摩尔折射率: 117.7967 cm^3
• 极化性: 40.009716 Å^3
• 极化表面积: 70.39 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: 2.88
• LOG S: -4.35
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 2