3-(3-benzyl-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 612490
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c1(c2nc(n[nH]2)Cc2ccccc2)c2c(n[nH]1)CCC(C2)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)c1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H19N5/c1-11-7-8-14-13(9-11)16(21-19-14)17-18-15(20-22-17)10-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,19,21)(H,18,20,22)
• InChIKey: JDADCTKAVTZHMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-(5-benzyl-2H-1,2,4-triazol-3-yl)-5-methyl-4,5,6,7-tetrahydro-2H-indazole
• 别名: 3-(3-benzyl-1H-1,2,4-triazol-5-yl)-5-methyl-4,5,6,7-tetrahydro-2H-indazole

理论计算性质

JChem

• Acid pKa: 8.563069
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.796449
• LogD (pH = 7.4): 3.7690184
• Log P: 3.7970371
• 摩尔折射率: 98.5393 cm^3
• 极化性: 33.006084 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.81
• LOG S: -4.59
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3