N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

• ChemBase编号: 719545
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1c(noc1CN(C(=O)c1cc(Cn2nccc2)ccc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)Cn1cccn1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c1-25(15-19-23-20(24-28-19)17-8-3-2-4-9-17)21(27)18-10-5-7-16(13-18)14-26-12-6-11-22-26/h2-13H,14-15H2,1H3
• InChIKey: TVNFFRXSHUGYHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3584938
• LogD (pH = 7.4): 3.3586154
• Log P: 3.358617
• 摩尔折射率: 128.4126 cm^3
• 极化性: 39.98296 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 2.2
• LOG S: -3.8
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6