N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}methyl)pyridine-2-carboxamide

• ChemBase编号: 418349
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(ncnn1CC)CN1CCC(CNC(=O)c2ncccc2)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)CNC(=O)c1ccccn1
• InChI: InChI=1S/C17H24N6O/c1-2-23-16(20-13-21-23)12-22-9-6-14(7-10-22)11-19-17(24)15-5-3-4-8-18-15/h3-5,8,13-14H,2,6-7,9-12H2,1H3,(H,19,24)
• InChIKey: NBRUNCBLNIIXFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-({1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl}methyl)pyridine-2-carboxamide
• 别名: N-({1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-4-yl}methyl)pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.580723
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7283862
• LogD (pH = 7.4): 0.49976665
• Log P: 0.5989349
• 摩尔折射率: 104.539 cm^3
• 极化性: 35.08857 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 0.49
• LOG S: -2.01
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6