2-(3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)pyrazine

• ChemBase编号: 566878
• 分子式: C18H22N8O
• 平均质量: 366.42028
• 单一同位素质量: 366.19165736
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)c2nccnc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cnccn1)Cn1ccnc1C
• InChI: InChI=1S/C18H22N8O/c1-13-20-7-9-25(13)12-16-22-23-17(24(16)2)14-4-3-8-26(11-14)18(27)15-10-19-5-6-21-15/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3
• InChIKey: XHPSUGPNPDMALO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0640032
• LogD (pH = 7.4): -1.2812201
• Log P: -1.0589172
• 摩尔折射率: 100.6264 cm^3
• 极化性: 37.133945 Å^3
• 极化表面积: 94.62 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: 6
• 质子供体: 0
• Log P: -1.37
• LOG S: -2.01
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4