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

• ChemBase编号: 451708
• 分子式: C18H27N7
• 平均质量: 341.45388
• 单一同位素质量: 341.2327939
• SMILES: n1(c(nnc1CN1CCCC1)C1CN(c2nccnc2C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1nccnc1C)CN1CCCC1
• InChI: InChI=1S/C18H27N7/c1-14-17(20-8-7-19-14)25-11-5-6-15(12-25)18-22-21-16(23(18)2)13-24-9-3-4-10-24/h7-8,15H,3-6,9-13H2,1-2H3
• InChIKey: CAYZSNXHUKYNDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-3-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-methyl-3-{3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrazine
• 别名: 2-methyl-3-{3-[4-methyl-5-(pyrrolidin-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): -1.096855
• LogD (pH = 7.4): 0.31707555
• Log P: 0.48556197
• 摩尔折射率: 100.6391 cm^3
• 极化性: 37.13917 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: 1.36
• LOG S: -1.84
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4