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

• ChemBase编号: 546278
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1n[nH]c(c1c1ccccc1)N
• InChI: InChI=1S/C19H21N5O3/c1-11-7-14(27-24-11)8-13-9-26-10-15(13)21-19(25)17-16(18(20)23-22-17)12-5-3-2-4-6-12/h2-7,13,15H,8-10H2,1H3,(H,21,25)(H3,20,22,23)/t13-,15+/m1/s1
• InChIKey: QORYOXUZLOSDDD-HIFRSBDPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.358522
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.86406624
• LogD (pH = 7.4): 0.8640714
• Log P: 0.8641187
• 摩尔折射率: 101.2259 cm^3
• 极化性: 38.58315 Å^3
• 极化表面积: 119.06 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: 3
• Log P: -0.02
• LOG S: -3.16
• 极化表面积: 119.06 Å^2
• 可自由旋转的化学键: 5