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

• ChemBase编号: 707313
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c1(C(=O)N[C@@H]2c3c(C[C@@H]2O)cccc3)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N[C@H]1[C@@H](O)Cc2c1cccc2
• InChI: InChI=1S/C20H19N3O3/c1-26-14-7-4-6-13(9-14)18-16(11-21-23-18)20(25)22-19-15-8-3-2-5-12(15)10-17(19)24/h2-9,11,17,19,24H,10H2,1H3,(H,21,23)(H,22,25)/t17-,19+/m0/s1
• InChIKey: ILHNEPLVOHIXJP-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]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.7017145
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4208934
• LogD (pH = 7.4): 2.4187975
• Log P: 2.4209445
• 摩尔折射率: 98.5028 cm^3
• 极化性: 38.444828 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 2.66
• LOG S: -4.02
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4