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

• ChemBase编号: 755290
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: n1nc(cn1CC1CN(c2c(C#N)nccn2)CCC1)CO
• Canonical SMILES: OCc1nnn(c1)CC1CCCN(C1)c1nccnc1C#N
• InChI: InChI=1S/C14H17N7O/c15-6-13-14(17-4-3-16-13)20-5-1-2-11(7-20)8-21-9-12(10-22)18-19-21/h3-4,9,11,22H,1-2,5,7-8,10H2
• InChIKey: IKIXCFXUDRWXFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(3-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrazine-2-carbonitrile
• 别名: 3-(3-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.9048605
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.15549408
• LogD (pH = 7.4): 0.155495
• Log P: 0.15549515
• 摩尔折射率: 91.6302 cm^3
• 极化性: 29.802082 Å^3
• 极化表面积: 103.75 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: 1
• Log P: -0.78
• LOG S: -2.29
• 极化表面积: 103.75 Å^2
• 可自由旋转的化学键: 4