2,5-dimethyl-3-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine

• ChemBase编号: 624549
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c1(n(c(nn1)C1CCN(c2nc(cnc2C)C)CC1)C)Cn1nccc1
• Canonical SMILES: Cc1cnc(c(n1)N1CCC(CC1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C18H24N8/c1-13-11-19-14(2)17(21-13)25-9-5-15(6-10-25)18-23-22-16(24(18)3)12-26-8-4-7-20-26/h4,7-8,11,15H,5-6,9-10,12H2,1-3H3
• InChIKey: LBCOZALLNRRYTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.26467833
• LogD (pH = 7.4): 0.2661449
• Log P: 0.26616362
• 摩尔折射率: 112.8169 cm^3
• 极化性: 37.07932 Å^3
• 极化表面积: 77.55 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: 1.19
• LOG S: -2.79
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4