N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 705548
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: n1c(n[nH]c1)c1ccc(C(=O)NC(Cn2cncc2)C(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C18H22N6O/c1-18(2,3)15(10-24-9-8-19-12-24)22-17(25)14-6-4-13(5-7-14)16-20-11-21-23-16/h4-9,11-12,15H,10H2,1-3H3,(H,22,25)(H,20,21,23)
• InChIKey: ZYAQSASUIPZBIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.445621
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.89092
• LogD (pH = 7.4): 2.4614785
• Log P: 2.5395877
• 摩尔折射率: 108.0587 cm^3
• 极化性: 36.81713 Å^3
• 极化表面积: 88.49 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: 2
• Log P: 2.24
• LOG S: -3.58
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6