N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 323013
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCC1ON=C(C1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CC1=NOC(C1)CNC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C19H21FN4O2/c20-13-5-3-4-12(8-13)9-14-10-15(26-24-14)11-21-19(25)18-16-6-1-2-7-17(16)22-23-18/h3-5,8,15H,1-2,6-7,9-11H2,(H,21,25)(H,22,23)
• InChIKey: KWYJBWBWBJTLCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-({3-[(3-fluorophenyl)methyl]-4,5-dihydro-1,2-oxazol-5-yl}methyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-{[3-(3-fluorobenzyl)-4,5-dihydro-5-isoxazolyl]methyl}-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.434586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.893292
• LogD (pH = 7.4): 2.8951995
• Log P: 2.8952634
• 摩尔折射率: 95.935 cm^3
• 极化性: 35.663662 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 2
• Log P: 3.41
• LOG S: -5.58
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5