5-(3-fluorophenoxymethyl)-N-[(3R)-4-hydroxy-3-methylbutyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 441760
• 分子式: C16H20FN3O3
• 平均质量: 321.3467032
• 单一同位素质量: 321.14886974
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)NCC[C@H](CO)C
• Canonical SMILES: OC[C@@H](CCNC(=O)c1n[nH]c(c1)COc1cccc(c1)F)C
• InChI: InChI=1S/C16H20FN3O3/c1-11(9-21)5-6-18-16(22)15-8-13(19-20-15)10-23-14-4-2-3-12(17)7-14/h2-4,7-8,11,21H,5-6,9-10H2,1H3,(H,18,22)(H,19,20)/t11-/m1/s1
• InChIKey: WVXNASLQZMTIHI-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-fluorophenoxymethyl)-N-[(3R)-4-hydroxy-3-methylbutyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-fluorophenoxymethyl)-N-[(3R)-4-hydroxy-3-methylbutyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-fluorophenoxy)methyl]-N-[(3R)-4-hydroxy-3-methylbutyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.114381
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6191903
• LogD (pH = 7.4): 1.6111963
• Log P: 1.6192946
• 摩尔折射率: 84.7921 cm^3
• 极化性: 31.652859 Å^3
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.34
• LOG S: -3.14
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 8