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

• ChemBase编号: 481323
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1[nH]nc(c1)c1cccn1C
• InChI: InChI=1S/C18H21N5O3/c1-11-6-13(26-22-11)7-12-9-25-10-16(12)19-18(24)15-8-14(20-21-15)17-4-3-5-23(17)2/h3-6,8,12,16H,7,9-10H2,1-2H3,(H,19,24)(H,20,21)/t12-,16+/m1/s1
• InChIKey: HVYJDGNNJALNAJ-WBMJQRKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.371366
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7472428
• LogD (pH = 7.4): 0.74281496
• Log P: 0.74731606
• 摩尔折射率: 96.6827 cm^3
• 极化性: 36.919006 Å^3
• 极化表面积: 97.97 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: -0.32
• LOG S: -2.83
• 极化表面积: 97.97 Å^2
• 可自由旋转的化学键: 5