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

• ChemBase编号: 525344
• 分子式: C19H26N6O
• 平均质量: 354.44934
• 单一同位素质量: 354.21680948
• SMILES: n1nc(cn1CC1CN(C(=O)c2ncc(nc2)C)CCC1)C1CCCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)Cn1nnc(c1)C1CCCC1
• InChI: InChI=1S/C19H26N6O/c1-14-9-21-17(10-20-14)19(26)24-8-4-5-15(11-24)12-25-13-18(22-23-25)16-6-2-3-7-16/h9-10,13,15-16H,2-8,11-12H2,1H3
• InChIKey: AKWADZIKHLWHER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5124363
• LogD (pH = 7.4): 1.5124418
• Log P: 1.5124418
• 摩尔折射率: 109.5288 cm^3
• 极化性: 37.410328 Å^3
• 极化表面积: 76.8 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: 1.33
• LOG S: -2.92
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6