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

• ChemBase编号: 450857
• 分子式: C20H22N4O4
• 平均质量: 382.41308
• 单一同位素质量: 382.1641052
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H22N4O4/c1-12-6-16(28-24-12)8-14-10-27-11-18(14)22-20(25)17-9-21-23-19(17)13-4-3-5-15(7-13)26-2/h3-7,9,14,18H,8,10-11H2,1-2H3,(H,21,23)(H,22,25)/t14-,18+/m1/s1
• InChIKey: OJRQTIDQNOVGFU-KDOFPFPSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.727336
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4460276
• LogD (pH = 7.4): 1.4440582
• Log P: 1.4460824
• 摩尔折射率: 103.7354 cm^3
• 极化性: 39.96804 Å^3
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.8
• 极化表面积: 102.27 Å^2
• 可自由旋转的化学键: 6