N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 787203
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-15(2)18-14-19(25(3)24-18)22(27)23-20(16-10-6-4-7-11-16)21(26)17-12-8-5-9-13-17/h4-15,20-21,26H,1-3H3,(H,23,27)/t20-,21+/m0/s1
• InChIKey: BXFQGRKMAIHTBN-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-5-isopropyl-2-methylpyrazole-3-carboxamide
• 别名: N-[(1S,2R)-2-hydroxy-1,2-diphenylethyl]-3-isopropyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.681317
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6486185
• LogD (pH = 7.4): 3.6486928
• Log P: 3.648694
• 摩尔折射率: 117.4648 cm^3
• 极化性: 40.66485 Å^3
• 极化表面积: 67.15 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: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.64
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6