3-(2-fluorophenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 754197
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c1(c(c2c(F)cccc2)n[nH]c1)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1c[nH]nc1c1ccccc1F
• InChI: InChI=1S/C19H19FN4O3/c1-11-6-13(27-24-11)7-12-9-26-10-17(12)22-19(25)15-8-21-23-18(15)14-4-2-3-5-16(14)20/h2-6,8,12,17H,7,9-10H2,1H3,(H,21,23)(H,22,25)/t12-,17+/m1/s1
• InChIKey: XKBHQERGDCXTNQ-PXAZEXFGSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(2-fluorophenyl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-1H-pyrazole-4-carboxamide
• 别名: 3-(2-fluorophenyl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.600712
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7460988
• LogD (pH = 7.4): 1.7201283
• Log P: 1.7464556
• 摩尔折射率: 97.4886 cm^3
• 极化性: 37.14377 Å^3
• 极化表面积: 93.04 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: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5