N-(butan-2-yl)-N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 845171
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: C(=O)(N(Cc1ccncc1)C(CC)C)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: CCC(N(C(=O)c1ccccc1c1nc[nH]n1)Cc1ccncc1)C
• InChI: InChI=1S/C19H21N5O/c1-3-14(2)24(12-15-8-10-20-11-9-15)19(25)17-7-5-4-6-16(17)18-21-13-22-23-18/h4-11,13-14H,3,12H2,1-2H3,(H,21,22,23)
• InChIKey: CYZUQNCWLUQQLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-(pyridin-4-ylmethyl)-N-(sec-butyl)-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-(sec-butyl)-N-(pyridin-4-ylmethyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.822392
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8467195
• LogD (pH = 7.4): 2.9400055
• Log P: 2.9574535
• 摩尔折射率: 109.3495 cm^3
• 极化性: 37.264782 Å^3
• 极化表面积: 74.77 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: 1.07
• LOG S: -1.26
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6