(9H-fluoren-2-ylmethyl)(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine

• ChemBase编号: 609242
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1cc2c(c3c(C2)cccc3)cc1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccc2c(c1)Cc1c2cccc1
• InChI: InChI=1S/C21H24N4/c1-15(2)25-14-22-23-21(25)13-24(3)12-16-8-9-20-18(10-16)11-17-6-4-5-7-19(17)20/h4-10,14-15H,11-13H2,1-3H3
• InChIKey: UPASAAKVULHLKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (9H-fluoren-2-ylmethyl)(methyl){[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}amine
• IUPAC传统名: (9H-fluoren-2-ylmethyl)[(4-isopropyl-1,2,4-triazol-3-yl)methyl]methylamine
• 别名: (9H-fluoren-2-ylmethyl)[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]methylamine

理论计算性质

JChem

• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 17.709307
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4982529
• LogD (pH = 7.4): 3.359915
• Log P: 3.396193
• 摩尔折射率: 104.5908 cm^3
• 极化性: 40.40311 Å^3

Provided by Chembridge

• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.14
• LOG S: -4.41