2-{4-[(4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyrazine

• ChemBase编号: 839192
• 分子式: C20H26N8
• 平均质量: 378.47404
• 单一同位素质量: 378.22804287
• SMILES: n1nc(cn1CC1CCN(c2nccnc2)CC1)CN1Cc2n(ccc2)CC1
• Canonical SMILES: c1cnc(cn1)N1CCC(CC1)Cn1nnc(c1)CN1CCn2c(C1)ccc2
• InChI: InChI=1S/C20H26N8/c1-2-19-16-25(10-11-26(19)7-1)14-18-15-28(24-23-18)13-17-3-8-27(9-4-17)20-12-21-5-6-22-20/h1-2,5-7,12,15,17H,3-4,8-11,13-14,16H2
• InChIKey: GSNDQGUMHNZCHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyrazine
• IUPAC传统名: 2-{4-[(4-{1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}pyrazine
• 别名: 2-({1-[(1-pyrazin-2-ylpiperidin-4-yl)methyl]-1H-1,2,3-triazol-4-yl}methyl)-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.08866188
• LogD (pH = 7.4): 1.2700953
• Log P: 1.357248
• 摩尔折射率: 120.2828 cm^3
• 极化性: 40.824642 Å^3
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.06
• 极化表面积: 67.9 Å^2
• 可自由旋转的化学键: 5