N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 445614
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: C(=O)(N(C1CC1)Cc1cc(O)ccc1)c1c(c2nc[nH]n2)cccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1ccccc1c1nc[nH]n1)C1CC1
• InChI: InChI=1S/C19H18N4O2/c24-15-5-3-4-13(10-15)11-23(14-8-9-14)19(25)17-7-2-1-6-16(17)18-20-12-21-22-18/h1-7,10,12,14,24H,8-9,11H2,(H,20,21,22)
• InChIKey: XPUHBAJKMZPISH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-cyclopropyl-N-(3-hydroxybenzyl)-2-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 8.72341
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0937717
• LogD (pH = 7.4): 3.074086
• Log P: 3.0940664
• 摩尔折射率: 107.0071 cm^3
• 极化性: 36.196438 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -1.72
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 5