N-(9H-fluoren-9-yl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

• ChemBase编号: 834399
• 分子式: C19H18N4O
• 平均质量: 318.37242
• 单一同位素质量: 318.14806122
• SMILES: C1(c2c(c3c1cccc3)cccc2)NC(=O)CCc1n(cnn1)C
• Canonical SMILES: O=C(NC1c2ccccc2c2c1cccc2)CCc1nncn1C
• InChI: InChI=1S/C19H18N4O/c1-23-12-20-22-17(23)10-11-18(24)21-19-15-8-4-2-6-13(15)14-7-3-5-9-16(14)19/h2-9,12,19H,10-11H2,1H3,(H,21,24)
• InChIKey: USRIZVVXPANNRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9H-fluoren-9-yl)-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide
• IUPAC传统名: N-(9H-fluoren-9-yl)-3-(4-methyl-1,2,4-triazol-3-yl)propanamide
• 别名: N-9H-fluoren-9-yl-3-(4-methyl-4H-1,2,4-triazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.228769
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6651801
• LogD (pH = 7.4): 1.6653513
• Log P: 1.665354
• 摩尔折射率: 94.1522 cm^3
• 极化性: 36.41481 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.35
• LOG S: -5.49
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4