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

• ChemBase编号: 770088
• 分子式: C17H22N8
• 平均质量: 338.41018
• 单一同位素质量: 338.19674274
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(c2nccnc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)c1cnccn1)Cn1ccnc1C
• InChI: InChI=1S/C17H22N8/c1-13-19-7-9-24(13)12-16-21-22-17(23(16)2)14-4-3-8-25(11-14)15-10-18-5-6-20-15/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3
• InChIKey: WKBCMGSVFOBZOG-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}piperidin-1-yl)pyrazine
• IUPAC传统名: 2-(3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidin-1-yl)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)pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.0460709
• LogD (pH = 7.4): -0.26257077
• Log P: -0.040258557
• 摩尔折射率: 96.8687 cm^3
• 极化性: 35.32244 Å^3
• 极化表面积: 77.55 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: 0.01
• LOG S: -2.99
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 4