1-(cyclohexylmethyl)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 729447
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CC1CCCCC1)CCn1cccn1
• InChI: InChI=1S/C17H26N6O/c1-14(8-11-22-10-5-9-18-22)19-17(24)16-13-23(21-20-16)12-15-6-3-2-4-7-15/h5,9-10,13-15H,2-4,6-8,11-12H2,1H3,(H,19,24)
• InChIKey: RKTAFUDNYVUZJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[4-(pyrazol-1-yl)butan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[1-methyl-3-(1H-pyrazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.845519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3006592
• LogD (pH = 7.4): 2.30078
• Log P: 2.3007958
• 摩尔折射率: 114.9431 cm^3
• 极化性: 34.974552 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 2.29
• LOG S: -4.84
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7