5-[(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-1H-indole

• ChemBase编号: 664607
• 分子式: C22H27N7
• 平均质量: 389.49668
• 单一同位素质量: 389.2327939
• SMILES: n1(c(nnc1C1CCN(Cc2cc3c([nH]cc3)cc2)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc2c(c1)cc[nH]2)Cn1ccnc1C
• InChI: InChI=1S/C22H27N7/c1-16-23-9-12-29(16)15-21-25-26-22(27(21)2)18-6-10-28(11-7-18)14-17-3-4-20-19(13-17)5-8-24-20/h3-5,8-9,12-13,18,24H,6-7,10-11,14-15H2,1-2H3
• InChIKey: QJSBLKNOMKCJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-1H-indole
• IUPAC传统名: 5-[(4-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-1H-indole
• 别名: 5-[(4-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidin-1-yl)methyl]-1H-indole

理论计算性质

JChem

• Acid pKa: 16.408476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5635202
• LogD (pH = 7.4): -0.1355514
• Log P: 1.5768362
• 摩尔折射率: 116.2236 cm^3
• 极化性: 44.529648 Å^3
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.39
• LOG S: -2.22
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 5