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

• ChemBase编号: 853004
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1nc(cn1CC1CN(C(=O)c2nccnc2)CCC1)CCCC
• Canonical SMILES: CCCCc1nnn(c1)CC1CCCN(C1)C(=O)c1cnccn1
• InChI: InChI=1S/C17H24N6O/c1-2-3-6-15-13-23(21-20-15)12-14-5-4-9-22(11-14)17(24)16-10-18-7-8-19-16/h7-8,10,13-14H,2-6,9,11-12H2,1H3
• InChIKey: HVCUMDLLTJXJRB-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}pyrazine
• IUPAC传统名: 2-{3-[(4-butyl-1,2,3-triazol-1-yl)methyl]piperidine-1-carbonyl}pyrazine
• 别名: 2-({3-[(4-butyl-1H-1,2,3-triazol-1-yl)methyl]piperidin-1-yl}carbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3018063
• LogD (pH = 7.4): 1.3018112
• Log P: 1.3018112
• 摩尔折射率: 102.165 cm^3
• 极化性: 34.53399 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: 0.37
• LOG S: -1.91
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 6