methyl (1R,2S)-2-(5-amino-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate hydrochloride

• ChemBase编号: 120165
• 分子式: C10H17ClN4O2
• 平均质量: 260.72058
• 单一同位素质量: 260.10400348
• SMILES: n1c(n[nH]c1N)[C@@H]1[C@H](C(=O)OC)CCCC1.Cl
• Canonical SMILES: COC(=O)[C@@H]1CCCC[C@@H]1c1n[nH]c(n1)N.Cl
• InChI: InChI=1S/C10H16N4O2.ClH/c1-16-9(15)7-5-3-2-4-6(7)8-12-10(11)14-13-8;/h6-7H,2-5H2,1H3,(H3,11,12,13,14);1H/t6-,7+;/m0./s1
• InChIKey: LUXYDFXMBOYVKP-UOERWJHTSA-N

名称和登记号

名称

• IUPAC标准名: methyl (1R,2S)-2-(5-amino-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate hydrochloride
• IUPAC传统名: methyl (1R,2S)-2-(5-amino-1H-1,2,4-triazol-3-yl)cyclohexane-1-carboxylate hydrochloride
• 别名: (1R,2S)-methyl 2-(5-amino-1H-1,2,4-triazol-3-yl)cyclohexanecarboxylate hydrochloride

登记号

• PubChem SID: 162214518
• PubChem CID: 56723821

理论计算性质

• Acid pKa: 8.433796
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3540914
• LogD (pH = 7.4): 1.3435155
• Log P: 1.3811618
• 摩尔折射率: 59.9288 cm^3
• 极化性: 22.223291 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 成盐信息: HCl