N-[(1S)-2-hydroxy-1-phenylethyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 607850
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n[nH]c(c1)Cn1c(ncc1)C(C)C)C(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)c1n[nH]c(c1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)18-20-8-9-24(18)11-15-10-16(23-22-15)19(26)21-17(12-25)14-6-4-3-5-7-14/h3-10,13,17,25H,11-12H2,1-2H3,(H,21,26)(H,22,23)/t17-/m1/s1
• InChIKey: WKXURTRTVGIENJ-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S)-2-hydroxy-1-phenylethyl]-5-{[2-(propan-2-yl)-1H-imidazol-1-yl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(1S)-2-hydroxy-1-phenylethyl]-5-[(2-isopropylimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-[(1S)-2-hydroxy-1-phenylethyl]-5-[(2-isopropyl-1H-imidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.599924
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.98632145
• LogD (pH = 7.4): 1.7841492
• Log P: 1.8187515
• 摩尔折射率: 99.9073 cm^3
• 极化性: 37.497326 Å^3
• 极化表面积: 95.83 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: 0.3
• LOG S: -3.34
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 7