N-[2-(benzyloxy)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 714474
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCOCc1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCOCc1ccccc1
• InChI: InChI=1S/C18H25N5O2/c19-15-6-8-16(9-7-15)23-12-17(21-22-23)18(24)20-10-11-25-13-14-4-2-1-3-5-14/h1-5,12,15-16H,6-11,13,19H2,(H,20,24)/t15-,16+
• InChIKey: NFJMPWGPDTTXIN-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(benzyloxy)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(benzyloxy)ethyl]-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-[2-(benzyloxy)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 0.81
• LOG S: -2.4
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 106.9188 cm^3
• 极化性: 36.687283 Å^3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.719702
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.564299
• LogD (pH = 7.4): -1.2759997
• Log P: 1.2890347