N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 636836
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)Cn2ncnc2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)Cn1ncnc1)C1CCCCC1
• InChI: InChI=1S/C17H24N6O/c1-22(15-7-3-2-4-8-15)17-14(6-5-9-19-17)10-20-16(24)11-23-13-18-12-21-23/h5-6,9,12-13,15H,2-4,7-8,10-11H2,1H3,(H,20,24)
• InChIKey: DXBLPGDVTMFQPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.841524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91965526
• LogD (pH = 7.4): 1.5934582
• Log P: 1.6178756
• 摩尔折射率: 105.151 cm^3
• 极化性: 34.992382 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: 1.98
• LOG S: -3.12
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6