1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase编号: 646359
• 分子式: C17H18N4
• 平均质量: 278.35162
• 单一同位素质量: 278.1531466
• SMILES: c12[nH]c3c(c1CCCC2c1nc(n[nH]1)C1CC1)cccc3
• Canonical SMILES: c1ccc2c(c1)[nH]c1c2CCCC1c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C17H18N4/c1-2-7-14-11(4-1)12-5-3-6-13(15(12)18-14)17-19-16(20-21-17)10-8-9-10/h1-2,4,7,10,13,18H,3,5-6,8-9H2,(H,19,20,21)
• InChIKey: RAQSTZLIADYJOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC传统名: 1-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-2,3,4,9-tetrahydro-1H-carbazole
• 别名: 1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2,3,4,9-tetrahydro-1H-carbazole

理论计算性质

JChem

• Acid pKa: 9.172627
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.859706
• LogD (pH = 7.4): 3.8529205
• Log P: 3.8599865
• 摩尔折射率: 83.4842 cm^3
• 极化性: 32.26087 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.22
• LOG S: -3.13
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 2