N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 742322
• 分子式: C14H21N7O2S
• 平均质量: 351.42724
• 单一同位素质量: 351.14774395
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C14H21N7O2S/c1-24-8-12-17-13(23-19-12)6-16-14(22)11-7-21(20-18-11)10-4-2-9(15)3-5-10/h7,9-10H,2-6,8,15H2,1H3,(H,16,22)/t9-,10+
• InChIKey: LNICRNFGOCONRS-AOOOYVTPSA-N

名称和登记号

名称

• IUPAC标准名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-({3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.330628
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.9694095
• LogD (pH = 7.4): -2.585586
• Log P: -0.035585947
• 摩尔折射率: 102.923 cm^3
• 极化性: 34.273983 Å^3
• 极化表面积: 124.75 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: 7
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.22
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 6