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

• ChemBase编号: 670160
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: c1(n(c(nn1)C1CCN(Cc2cc3c([nH]cc3)cc2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc2c(c1)cc[nH]2)Cn1cncn1
• InChI: InChI=1S/C20H24N8/c1-26-19(12-28-14-21-13-23-28)24-25-20(26)16-5-8-27(9-6-16)11-15-2-3-18-17(10-15)4-7-22-18/h2-4,7,10,13-14,16,22H,5-6,8-9,11-12H2,1H3
• InChIKey: KVLBSHGUCAIRJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 5-({4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1H-indole
• 别名: 5-({4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0428023
• LogD (pH = 7.4): -0.39425805
• Log P: 1.0899059
• 摩尔折射率: 122.0089 cm^3
• 极化性: 41.86508 Å^3
• 极化表面积: 80.45 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: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -1.49
• 极化表面积: 80.45 Å^2
• 可自由旋转的化学键: 5