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

• ChemBase编号: 516395
• 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)CC(C)C
• Canonical SMILES: CC(Cc1nnn(c1)CC1CCCN(C1)C(=O)c1cnc(cn1)C)C
• InChI: InChI=1S/C18H26N6O/c1-13(2)7-16-12-24(22-21-16)11-15-5-4-6-23(10-15)18(25)17-9-19-14(3)8-20-17/h8-9,12-13,15H,4-7,10-11H2,1-3H3
• InChIKey: KWUOYGJKTWAEGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(3-{[4-(2-methylpropyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-methyl-5-(3-{[4-(2-methylpropyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)pyrazine
• 别名: 2-({3-[(4-isobutyl-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): 1.2756257
• LogD (pH = 7.4): 1.2756318
• Log P: 1.2756318
• 摩尔折射率: 106.7041 cm^3
• 极化性: 36.29551 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.73
• LOG S: -2.33
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 5