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

• ChemBase编号: 617230
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: n1c(cc(o1)CNC(=O)c1cc(Cn2nccc2)ccc1)c1ncccc1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1onc(c1)c1ccccn1
• InChI: InChI=1S/C20H17N5O2/c26-20(16-6-3-5-15(11-16)14-25-10-4-9-23-25)22-13-17-12-19(24-27-17)18-7-1-2-8-21-18/h1-12H,13-14H2,(H,22,26)
• InChIKey: PNOUDHVEMRFSJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.55292
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4100366
• LogD (pH = 7.4): 2.410167
• Log P: 2.4101686
• 摩尔折射率: 111.7165 cm^3
• 极化性: 38.798836 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.25
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6