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

• ChemBase编号: 368082
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c1(c2nc(n[nH]2)CCc2ccccc2)c2c(n[nH]1)CCC(C2)C
• Canonical SMILES: CC1CCc2c(C1)c([nH]n2)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C18H21N5/c1-12-7-9-15-14(11-12)17(22-20-15)18-19-16(21-23-18)10-8-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,20,22)(H,19,21,23)
• InChIKey: ZICPLQXQLMUQCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -5.01
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 4.18

JChem

• 摩尔折射率: 103.1403 cm^3
• 极化性: 34.774796 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 7.80505
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.214958
• LogD (pH = 7.4): 4.077944
• Log P: 4.2172766