N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 586532
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2)C)C
• InChI: InChI=1S/C18H23N3O2/c1-11(2)8-13-10-15(21(3)20-13)18(23)19-17-14-7-5-4-6-12(14)9-16(17)22/h4-7,10-11,16-17,22H,8-9H2,1-3H3,(H,19,23)/t16-,17+/m0/s1
• InChIKey: PVDGAIZVQBQRGM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.115537
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1526244
• LogD (pH = 7.4): 2.1527097
• Log P: 2.152711
• 摩尔折射率: 100.7369 cm^3
• 极化性: 34.02808 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.63
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4