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

• ChemBase编号: 358557
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C19H19FN4O3/c1-11-6-15(27-24-11)7-13-9-26-10-18(13)21-19(25)17-8-16(22-23-17)12-2-4-14(20)5-3-12/h2-6,8,13,18H,7,9-10H2,1H3,(H,21,25)(H,22,23)/t13-,18+/m1/s1
• InChIKey: QUHXSIMEUDATMO-ACJLOTCBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.42707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6663805
• LogD (pH = 7.4): 1.6624947
• Log P: 1.6664567
• 摩尔折射率: 97.3661 cm^3
• 极化性: 37.135197 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: 0.48
• LOG S: -2.3
• 极化表面积: 93.04 Å^2
• 可自由旋转的化学键: 5