1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(pyridin-3-ylmethyl)piperazine

• ChemBase编号: 470755
• 分子式: C26H26N6O
• 平均质量: 438.52424
• 单一同位素质量: 438.21680948
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N1CCN(Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)N1CCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C26H26N6O/c33-26(31-16-14-30(15-17-31)19-21-8-7-13-27-18-21)24-20-32(29-28-24)25(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-13,18,20,25H,14-17,19H2
• InChIKey: DGDGNBGSNGVEKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(pyridin-3-ylmethyl)piperazine
• IUPAC传统名: 1-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]-4-(pyridin-3-ylmethyl)piperazine
• 别名: 1-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(3-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8941777
• LogD (pH = 7.4): 3.5468943
• Log P: 3.5667064
• 摩尔折射率: 139.2194 cm^3
• 极化性: 48.74451 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.46
• LOG S: -4.01
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6