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

• ChemBase编号: 434298
• 分子式: C22H30N6
• 平均质量: 378.5138
• 单一同位素质量: 378.25319499
• SMILES: n1(c(nnc1C1CCN(Cc2cc3c([nH]cc3)cc2)CC1)CN1CCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)Cc1ccc2c(c1)cc[nH]2)CN1CCCC1
• InChI: InChI=1S/C22H30N6/c1-26-21(16-27-10-2-3-11-27)24-25-22(26)18-7-12-28(13-8-18)15-17-4-5-20-19(14-17)6-9-23-20/h4-6,9,14,18,23H,2-3,7-8,10-13,15-16H2,1H3
• InChIKey: RLWZIBHAOJXIEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.9
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): -2.7161434
• LogD (pH = 7.4): 0.34127435
• Log P: 1.9712865
• 摩尔折射率: 115.4025 cm^3
• 极化性: 44.62128 Å^3
• 极化表面积: 52.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.408476
• 质子受体: 4