N-[(1S)-2-hydroxy-1-phenylethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 564889
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C19H19N3O3/c23-12-18(14-7-3-1-4-8-14)20-19(24)17-11-15(21-22-17)13-25-16-9-5-2-6-10-16/h1-11,18,23H,12-13H2,(H,20,24)(H,21,22)/t18-/m1/s1
• InChIKey: NLJMFINPJCYNLH-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-2-hydroxy-1-phenylethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1S)-2-hydroxy-1-phenylethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1S)-2-hydroxy-1-phenylethyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.102366
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3184304
• LogD (pH = 7.4): 2.3102145
• Log P: 2.3185377
• 摩尔折射率: 94.8769 cm^3
• 极化性: 35.984093 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.57
• LOG S: -3.0
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7