5-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyrazin-2-ol

• ChemBase编号: 687489
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1(c(nnc1C1CCN(C(=O)c2ncc(nc2)O)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1cnc(cn1)O)C
• InChI: InChI=1S/C16H23N7O2/c1-21(2)10-13-19-20-15(22(13)3)11-4-6-23(7-5-11)16(25)12-8-18-14(24)9-17-12/h8-9,11H,4-7,10H2,1-3H3,(H,18,24)
• InChIKey: YMKGJCOOJUGFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyrazin-2-ol
• IUPAC传统名: 5-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyrazin-2-ol
• 别名: 5-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.696439
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9741743
• LogD (pH = 7.4): -0.98875165
• Log P: -0.93527955
• 摩尔折射率: 94.7127 cm^3
• 极化性: 34.87093 Å^3
• 极化表面积: 100.27 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: 7
• 质子供体: 1
• Log P: -1.57
• LOG S: -1.69
• 极化表面积: 100.27 Å^2
• 可自由旋转的化学键: 4