2-{4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrazine

• ChemBase编号: 679386
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n1n(cc(n1)c1ccc(cc1)C)C1CCN(c2nccnc2)CC1
• Canonical SMILES: Cc1ccc(cc1)c1nnn(c1)C1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H20N6/c1-14-2-4-15(5-3-14)17-13-24(22-21-17)16-6-10-23(11-7-16)18-12-19-8-9-20-18/h2-5,8-9,12-13,16H,6-7,10-11H2,1H3
• InChIKey: CZBSICSJRSDLLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[4-(4-methylphenyl)-1,2,3-triazol-1-yl]piperidin-1-yl}pyrazine
• 别名: 2-{4-[4-(4-methylphenyl)-1H-1,2,3-triazol-1-yl]-1-piperidinyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.643652
• LogD (pH = 7.4): 2.6437647
• Log P: 2.6437662
• 摩尔折射率: 105.0731 cm^3
• 极化性: 36.323402 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.7
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 3