N-{2-[methyl(2-phenylethyl)amino]ethyl}-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 587680
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)NCCN(CCc2ccccc2)C)cc1
• Canonical SMILES: CN(CCc1ccccc1)CCNC(=O)c1ccc(cc1)c1n[nH]cn1
• InChI: InChI=1S/C20H23N5O/c1-25(13-11-16-5-3-2-4-6-16)14-12-21-20(26)18-9-7-17(8-10-18)19-22-15-23-24-19/h2-10,15H,11-14H2,1H3,(H,21,26)(H,22,23,24)
• InChIKey: PRJLQYKBBDKTRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[methyl(2-phenylethyl)amino]ethyl}-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-{2-[methyl(2-phenylethyl)amino]ethyl}-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-{2-[methyl(2-phenylethyl)amino]ethyl}-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.489949
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.0838722
• LogD (pH = 7.4): 1.861621
• Log P: 2.7331276
• 摩尔折射率: 115.6924 cm^3
• 极化性: 39.619686 Å^3
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.24
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 8