4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide

• ChemBase编号: 562771
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)cc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1ccc(cc1)n1nc(cc1C)C
• InChI: InChI=1S/C21H24N4O3/c1-13-8-15(3)25(23-13)18-6-4-16(5-7-18)21(26)22-20-12-27-11-17(20)10-19-9-14(2)24-28-19/h4-9,17,20H,10-12H2,1-3H3,(H,22,26)/t17-,20+/m1/s1
• InChIKey: QAMBFORIDIHYRT-XLIONFOSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.464802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6819239
• LogD (pH = 7.4): 1.6832273
• Log P: 1.683244
• 摩尔折射率: 106.9235 cm^3
• 极化性: 40.281044 Å^3
• 极化表面积: 82.18 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: 1
• Log P: 1.88
• LOG S: -3.58
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 5