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

• ChemBase编号: 572441
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(N(C2CCCCC2)C)c(CNC(=O)CCn2ncnc2)cccn1
• Canonical SMILES: CN(c1ncccc1CNC(=O)CCn1ncnc1)C1CCCCC1
• InChI: InChI=1S/C18H26N6O/c1-23(16-7-3-2-4-8-16)18-15(6-5-10-20-18)12-21-17(25)9-11-24-14-19-13-22-24/h5-6,10,13-14,16H,2-4,7-9,11-12H2,1H3,(H,21,25)
• InChIKey: IRFRDILHUQTFMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2221985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1566256
• LogD (pH = 7.4): 1.8304702
• Log P: 1.8548883
• 摩尔折射率: 109.8504 cm^3
• 极化性: 36.830605 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.44
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 7