N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 359724
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(C(=O)N[C@H]([C@@H](c2ccccc2)O)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1cc(c(n1)C)C(=O)N[C@H]([C@@H](c1ccccc1)O)C
• InChI: InChI=1S/C17H23N3O2/c1-4-10-20-11-15(12(2)19-20)17(22)18-13(3)16(21)14-8-6-5-7-9-14/h5-9,11,13,16,21H,4,10H2,1-3H3,(H,18,22)/t13-,16-/m0/s1
• InChIKey: GYOOCJODJKPQSF-BBRMVZONSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-3-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]-3-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.391792
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9967005
• LogD (pH = 7.4): 1.9968338
• Log P: 1.996836
• 摩尔折射率: 97.7945 cm^3
• 极化性: 32.914375 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: 2.27
• LOG S: -3.34
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6