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

• ChemBase编号: 335766
• 分子式: C23H22N6O
• 平均质量: 398.46038
• 单一同位素质量: 398.18550935
• SMILES: c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc2c1cccc2)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C23H22N6O/c30-23(28-14-12-27(13-15-28)22-10-3-4-11-24-22)21-17-29(26-25-21)16-19-8-5-7-18-6-1-2-9-20(18)19/h1-11,17H,12-16H2
• InChIKey: ICMKVTYVLAPBDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.666012
• LogD (pH = 7.4): 3.4911118
• Log P: 3.5330474
• 摩尔折射率: 127.5862 cm^3
• 极化性: 44.43374 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.73
• LOG S: -5.2
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4