N-[(2S)-2,3-dihydroxypropyl]-5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 843458
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(c(n(nc1c1ccccc1)c1ccccc1)C)C(=O)NC[C@H](O)CO
• Canonical SMILES: OC[C@H](CNC(=O)c1c(nn(c1C)c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C20H21N3O3/c1-14-18(20(26)21-12-17(25)13-24)19(15-8-4-2-5-9-15)22-23(14)16-10-6-3-7-11-16/h2-11,17,24-25H,12-13H2,1H3,(H,21,26)/t17-/m0/s1
• InChIKey: WIWZWLOYNGNVTB-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S)-2,3-dihydroxypropyl]-5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(2S)-2,3-dihydroxypropyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
• 别名: N-[(2S)-2,3-dihydroxypropyl]-5-methyl-1,3-diphenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.77386
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0455534
• LogD (pH = 7.4): 2.0455801
• Log P: 2.0455806
• 摩尔折射率: 100.5635 cm^3
• 极化性: 39.72664 Å^3
• 极化表面积: 87.38 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: 4
• 质子供体: 3
• Log P: 2.35
• LOG S: -3.77
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6