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

• ChemBase编号: 728912
• 分子式: C13H20N8OS
• 平均质量: 336.4159
• 单一同位素质量: 336.1480783
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCSc1[nH]nnc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C13H20N8OS/c14-9-1-3-10(4-2-9)21-8-11(17-20-21)13(22)15-5-6-23-12-7-16-19-18-12/h7-10H,1-6,14H2,(H,15,22)(H,16,18,19)/t9-,10+
• InChIKey: VYFMISAKOKCDRK-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1s,4s)-4-aminocyclohexyl]-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(1s,4s)-4-aminocyclohexyl]-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-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: 7.563284
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.9614513
• LogD (pH = 7.4): -1.9279897
• Log P: -1.5750523
• 摩尔折射率: 99.6115 cm^3
• 极化性: 33.225624 Å^3
• 极化表面积: 127.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.84
• LOG S: -2.25
• 极化表面积: 127.4 Å^2
• 可自由旋转的化学键: 6