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

• ChemBase编号: 821561
• 分子式: C20H31N7
• 平均质量: 369.50704
• 单一同位素质量: 369.26409403
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(c2nc(cnc2C)C)CCC1)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1)C
• InChI: InChI=1S/C20H31N7/c1-15-12-21-16(2)19(22-15)27-11-7-8-17(13-27)20-24-23-18(25(20)3)14-26-9-5-4-6-10-26/h12,17H,4-11,13-14H2,1-3H3
• InChIKey: SMAKPWRQFGLUPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{3-[4-methyl-5-(piperidin-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-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• 别名: 2,5-dimethyl-3-{3-[4-methyl-5-(piperidin-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): -0.4021076
• LogD (pH = 7.4): 0.9292019
• Log P: 1.0615008
• 摩尔折射率: 109.8316 cm^3
• 极化性: 40.742767 Å^3
• 极化表面积: 62.97 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: 2.38
• LOG S: -2.92
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4