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

• ChemBase编号: 509025
• 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(Cc2ncccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C26H26N6O/c33-26(31-17-15-30(16-18-31)19-23-13-7-8-14-27-23)24-20-32(29-28-24)25(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-14,20,25H,15-19H2
• InChIKey: SXIZKQLRMRXOLL-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-2-ylmethyl)piperazine
• IUPAC传统名: 1-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]-4-(pyridin-2-ylmethyl)piperazine
• 别名: 1-{[1-(diphenylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(2-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4229517
• LogD (pH = 7.4): 3.6444724
• Log P: 3.6481783
• 摩尔折射率: 138.6972 cm^3
• 极化性: 48.745358 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: -4.31
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6