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

• ChemBase编号: 556003
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: c1(n(c(nn1)C1CN(c2nc(cnc2C)C)CCC1)C)Cn1nccc1
• Canonical SMILES: Cc1cnc(c(n1)N1CCCC(C1)c1nnc(n1C)Cn1cccn1)C
• InChI: InChI=1S/C18H24N8/c1-13-10-19-14(2)17(21-13)25-8-4-6-15(11-25)18-23-22-16(24(18)3)12-26-9-5-7-20-26/h5,7,9-10,15H,4,6,8,11-12H2,1-3H3
• InChIKey: CGZOHXDJMWTYSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{3-[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-{3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-{3-[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): 0.420721
• LogD (pH = 7.4): 0.42205405
• Log P: 0.42207107
• 摩尔折射率: 112.6629 cm^3
• 极化性: 37.079006 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: 1.22
• LOG S: -2.81
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4