N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 649297
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: n1(ncc(c1)C(=O)N[C@@H]1c2c(C[C@@H]1O)cccc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C20H19N3O3/c1-26-18-9-5-4-8-16(18)23-12-14(11-21-23)20(25)22-19-15-7-3-2-6-13(15)10-17(19)24/h2-9,11-12,17,19,24H,10H2,1H3,(H,22,25)/t17-,19+/m0/s1
• InChIKey: NMQZNKGEJDYJFL-PKOBYXMFSA-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-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(2-methoxyphenyl)pyrazole-4-carboxamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(2-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.299948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.169498
• LogD (pH = 7.4): 2.1695025
• Log P: 2.1695032
• 摩尔折射率: 98.4129 cm^3
• 极化性: 37.76668 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.94
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4