1-(cyclohexylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 362482
• 分子式: C14H21N7OS
• 平均质量: 335.42784
• 单一同位素质量: 335.15282933
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C14H21N7OS/c22-14(15-6-7-23-13-8-16-19-18-13)12-10-21(20-17-12)9-11-4-2-1-3-5-11/h8,10-11H,1-7,9H2,(H,15,22)(H,16,18,19)
• InChIKey: JIBOBTSYSZVIEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.5638475
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7738876
• LogD (pH = 7.4): 1.5579581
• Log P: 1.7775317
• 摩尔折射率: 101.0153 cm^3
• 极化性: 33.525406 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 1.34
• LOG S: -2.79
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 7