2-(dimethylamino)-2-(3-methylphenyl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 785830
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(ncnc1)c1ccc(CNC(=O)C(c2cc(ccc2)C)N(C)C)cc1
• Canonical SMILES: CN(C(c1cccc(c1)C)C(=O)NCc1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C20H23N5O/c1-15-5-4-6-17(11-15)19(24(2)3)20(26)22-12-16-7-9-18(10-8-16)25-14-21-13-23-25/h4-11,13-14,19H,12H2,1-3H3,(H,22,26)
• InChIKey: PKISGINEOZHDNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-methylphenyl)-N-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(dimethylamino)-2-(3-methylphenyl)-N-[4-(1H-1,2,4-triazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.114919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.80224353
• LogD (pH = 7.4): 2.3771317
• Log P: 2.658509
• 摩尔折射率: 104.3391 cm^3
• 极化性: 39.825474 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 3.03
• LOG S: -4.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6