N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 650600
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(cc(c2c(nn(c2C)C)C)nn1C)C(=O)N[C@H]([C@@H](c1ccccc1)O)C
• Canonical SMILES: O[C@@H]([C@@H](NC(=O)c1cc(nn1C)c1c(C)nn(c1C)C)C)c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-12-18(14(3)24(4)22-12)16-11-17(25(5)23-16)20(27)21-13(2)19(26)15-9-7-6-8-10-15/h6-11,13,19,26H,1-5H3,(H,21,27)/t13-,19-/m0/s1
• InChIKey: ZKOMXSSMWOKKPZ-DJJJIMSYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-1-methyl-3-(trimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-2-methyl-5-(trimethylpyrazol-4-yl)pyrazole-3-carboxamide
• 别名: N-[(1S,2R)-2-hydroxy-1-methyl-2-phenylethyl]-1,1',3',5'-tetramethyl-1H,1'H-3,4'-bipyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.81301
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6969774
• LogD (pH = 7.4): 1.6979907
• Log P: 1.6980038
• 摩尔折射率: 127.2167 cm^3
• 极化性: 40.520325 Å^3
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.1
• LOG S: -2.82
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 5