3-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2,5-dimethylpyrazine

• ChemBase编号: 663477
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(cnc2C)C)CCC1)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1)C
• InChI: InChI=1S/C18H24N8/c1-13-9-20-14(2)17(21-13)26-7-4-5-15(10-26)18-23-22-16(24(18)3)11-25-8-6-19-12-25/h6,8-9,12,15H,4-5,7,10-11H2,1-3H3
• InChIKey: SRAFTKITQSCUKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.4272573
• LogD (pH = 7.4): 0.0386923
• Log P: 0.099417046
• 摩尔折射率: 101.611 cm^3
• 极化性: 37.08514 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: 0.85
• LOG S: -2.5
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4