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

• ChemBase编号: 395741
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: n1nc(cn1CC1CN(C(=O)c2ncc(nc2)C)CCC1)CCCC
• Canonical SMILES: CCCCc1nnn(c1)CC1CCCN(C1)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C18H26N6O/c1-3-4-7-16-13-24(22-21-16)12-15-6-5-8-23(11-15)18(25)17-10-19-14(2)9-20-17/h9-10,13,15H,3-8,11-12H2,1-2H3
• InChIKey: MCYQXXCVFGPMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-5-methylpyrazine
• IUPAC传统名: 2-{3-[(4-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}-5-methylpyrazine
• 别名: 2-({3-[(4-butyl-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): 1.4331752
• LogD (pH = 7.4): 1.4331813
• Log P: 1.4331814
• 摩尔折射率: 106.7565 cm^3
• 极化性: 36.2956 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.44
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6