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

• ChemBase编号: 711646
• 分子式: C21H25N7
• 平均质量: 375.4701
• 单一同位素质量: 375.21714384
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(Cc2cc3c([nH]cc3)cc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccc2c(c1)cc[nH]2)Cn1cncc1
• InChI: InChI=1S/C21H25N7/c1-26-20(14-28-10-8-22-15-28)24-25-21(26)18-3-2-9-27(13-18)12-16-4-5-19-17(11-16)6-7-23-19/h4-8,10-11,15,18,23H,2-3,9,12-14H2,1H3
• InChIKey: DCJDZCFIFWNSED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1H-indole
• IUPAC传统名: 5-({3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)-1H-indole
• 别名: 5-({3-[5-(1H-imidazol-1-ylmethyl)-4-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): -2.1715555
• LogD (pH = 7.4): -0.17417791
• Log P: 1.609679
• 摩尔折射率: 111.6289 cm^3
• 极化性: 42.763824 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: 1.41
• LOG S: -2.13
• 极化表面积: 67.56 Å^2
• 可自由旋转的化学键: 5