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

• ChemBase编号: 448787
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(n[nH]c(c1)COc1c(OC)cccc1)C(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: COc1ccccc1OCc1[nH]nc(c1)C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C21H21N3O4/c1-27-18-8-4-5-9-19(18)28-12-14-11-16(24-23-14)21(26)22-20-15-7-3-2-6-13(15)10-17(20)25/h2-9,11,17,20,25H,10,12H2,1H3,(H,22,26)(H,23,24)/t17-,20+/m0/s1
• InChIKey: XFQBWLGIBBSUJJ-FXAWDEMLSA-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]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-(2-methoxyphenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-5-[(2-methoxyphenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.10199
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.2604148
• LogD (pH = 7.4): 2.2521915
• Log P: 2.260522
• 摩尔折射率: 104.3199 cm^3
• 极化性: 39.62655 Å^3
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.86
• LOG S: -2.7
• 极化表面积: 96.47 Å^2
• 可自由旋转的化学键: 6