1-(4-fluorophenyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 397694
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: n1(nc(c(c1C)C(=O)NC[C@H]1[C@H](O)CNCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)C(=O)NC[C@@H]1CCNC[C@H]1O)C
• InChI: InChI=1S/C18H23FN4O2/c1-11-17(18(25)21-9-13-7-8-20-10-16(13)24)12(2)23(22-11)15-5-3-14(19)4-6-15/h3-6,13,16,20,24H,7-10H2,1-2H3,(H,21,25)/t13-,16+/m0/s1
• InChIKey: NZHUJKGXAYIORQ-XJKSGUPXSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}-3,5-dimethylpyrazole-4-carboxamide
• 别名: 1-(4-fluorophenyl)-N-{[(3S*,4S*)-3-hydroxypiperidin-4-yl]methyl}-3,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.681848
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.482495
• LogD (pH = 7.4): -1.3262322
• Log P: 0.67802614
• 摩尔折射率: 94.5895 cm^3
• 极化性: 35.912018 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.35
• LOG S: -2.88
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 4