N-methyl-4-(1H-pyrazol-3-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 681037
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1c(cc(o1)CN(C(=O)c1ccc(c2n[nH]cc2)cc1)C)c1ncccc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H17N5O2/c1-25(13-16-12-19(24-27-16)18-4-2-3-10-21-18)20(26)15-7-5-14(6-8-15)17-9-11-22-23-17/h2-12H,13H2,1H3,(H,22,23)
• InChIKey: HIUGNXRNBDOXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-(1H-pyrazol-3-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: N-methyl-4-(1H-pyrazol-3-yl)-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: N-methyl-4-(1H-pyrazol-3-yl)-N-{[3-(2-pyridinyl)-5-isoxazolyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.759177
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.818614
• LogD (pH = 7.4): 2.8187692
• Log P: 2.8187711
• 摩尔折射率: 101.5488 cm^3
• 极化性: 40.246555 Å^3
• 极化表面积: 87.91 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: 0.23
• LOG S: -3.33
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5