1-(cyclohexylmethyl)-N-(furan-3-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 493511
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCCC1)Cc1cocc1
• InChI: InChI=1S/C16H22N4O2/c1-19(9-14-7-8-22-12-14)16(21)15-11-20(18-17-15)10-13-5-3-2-4-6-13/h7-8,11-13H,2-6,9-10H2,1H3
• InChIKey: GIXIBNYAZBCAGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-(furan-3-ylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-(furan-3-ylmethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(3-furylmethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6830745
• LogD (pH = 7.4): 2.6830747
• Log P: 2.6830747
• 摩尔折射率: 94.6892 cm^3
• 极化性: 31.355179 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.57
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5