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

• ChemBase编号: 649542
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H19FN4O3/c1-11-5-15(27-24-11)7-13-9-26-10-17(13)22-19(25)16-8-21-23-18(16)12-3-2-4-14(20)6-12/h2-6,8,13,17H,7,9-10H2,1H3,(H,21,23)(H,22,25)/t13-,17+/m1/s1
• InChIKey: GHFWJQWAHOJXOI-DYVFJYSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.661462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7463975
• LogD (pH = 7.4): 1.7441008
• Log P: 1.7464556
• 摩尔折射率: 97.4886 cm^3
• 极化性: 37.138023 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: 1.22
• LOG S: -2.94
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5