1-(cyclohexylmethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 431144
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NCCSc1nccn1C
• InChI: InChI=1S/C16H24N6OS/c1-21-9-7-18-16(21)24-10-8-17-15(23)14-12-22(20-19-14)11-13-5-3-2-4-6-13/h7,9,12-13H,2-6,8,10-11H2,1H3,(H,17,23)
• InChIKey: RNISPJYRLGDSEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.376748
• LogD (pH = 7.4): 2.5514839
• Log P: 2.5543885
• 摩尔折射率: 107.0424 cm^3
• 极化性: 36.137726 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: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.46
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7