4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide

• ChemBase编号: 753237
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)cc1
• Canonical SMILES: O[C@H]1Cc2c([C@H]1NC(=O)c1ccc(cc1)n1nc(cc1C)C)cccc2
• InChI: InChI=1S/C21H21N3O2/c1-13-11-14(2)24(23-13)17-9-7-15(8-10-17)21(26)22-20-18-6-4-3-5-16(18)12-19(20)25/h3-11,19-20,25H,12H2,1-2H3,(H,22,26)/t19-,20+/m0/s1
• InChIKey: QUUCWAQUXWLVAW-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.332614
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6567912
• LogD (pH = 7.4): 2.6580894
• Log P: 2.6581059
• 摩尔折射率: 101.6909 cm^3
• 极化性: 38.766506 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -4.06
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3