N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 602748
• 分子式: C16H21N3O3
• 平均质量: 303.35624
• 单一同位素质量: 303.15829155
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)N[C@H](C(C)C)CO
• Canonical SMILES: OC[C@@H](C(C)C)NC(=O)c1cc([nH]n1)COc1ccccc1
• InChI: InChI=1S/C16H21N3O3/c1-11(2)15(9-20)17-16(21)14-8-12(18-19-14)10-22-13-6-4-3-5-7-13/h3-8,11,15,20H,9-10H2,1-2H3,(H,17,21)(H,18,19)/t15-/m0/s1
• InChIKey: RPQRPBKUEMJDFZ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[(2R)-1-hydroxy-3-methylbutan-2-yl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(1R)-1-(hydroxymethyl)-2-methylpropyl]-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.107426
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8382618
• LogD (pH = 7.4): 1.83014
• Log P: 1.8383677
• 摩尔折射率: 84.0085 cm^3
• 极化性: 31.931273 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: 0.73
• LOG S: -2.04
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 7