N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 788142
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n1(cnnc1)c1ccc(C(=O)NC(c2cnccc2)CC(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NC(c1cccnc1)CC(C)(C)C
• InChI: InChI=1S/C20H23N5O/c1-20(2,3)11-18(16-5-4-10-21-12-16)24-19(26)15-6-8-17(9-7-15)25-13-22-23-14-25/h4-10,12-14,18H,11H2,1-3H3,(H,24,26)
• InChIKey: LSYPOGAFXAYQPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[3,3-dimethyl-1-(pyridin-3-yl)butyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-(3,3-dimethyl-1-pyridin-3-ylbutyl)-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.433333
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2588854
• LogD (pH = 7.4): 2.3268504
• Log P: 2.327808
• 摩尔折射率: 113.2209 cm^3
• 极化性: 39.107582 Å^3
• 极化表面积: 72.7 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: 2.19
• LOG S: -2.32
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6