3-[4-({4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]pyrazine-2-carbonitrile

• ChemBase编号: 451754
• 分子式: C15H20N8
• 平均质量: 312.3729
• 单一同位素质量: 312.18109268
• SMILES: n1nc(cn1CC1CCN(c2c(C#N)nccn2)CC1)CNC
• Canonical SMILES: CNCc1nnn(c1)CC1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C15H20N8/c1-17-9-13-11-23(21-20-13)10-12-2-6-22(7-3-12)15-14(8-16)18-4-5-19-15/h4-5,11-12,17H,2-3,6-7,9-10H2,1H3
• InChIKey: AXPMXLZQHRCPAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[4-({4-[(methylamino)methyl]-1,2,3-triazol-1-yl}methyl)piperidin-1-yl]pyrazine-2-carbonitrile
• 别名: 3-[4-({4-[(methylamino)methyl]-1H-1,2,3-triazol-1-yl}methyl)-1-piperidinyl]-2-pyrazinecarbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.0305436
• LogD (pH = 7.4): -0.2963063
• Log P: 0.43963704
• 摩尔折射率: 98.1611 cm^3
• 极化性: 32.511276 Å^3
• 极化表面积: 95.55 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: 6
• 质子供体: 1
• Log P: -0.37
• LOG S: -1.73
• 极化表面积: 95.55 Å^2
• 可自由旋转的化学键: 5