N-[(5-ethyl-1,3,4-thiadiazol-2-yl)methyl]-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 831782
• 分子式: C14H21N7OS
• 平均质量: 335.42784
• 单一同位素质量: 335.15282933
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C14H21N7OS/c1-2-12-18-19-13(23-12)7-16-14(22)11-8-21(20-17-11)10-5-3-9(15)4-6-10/h8-10H,2-7,15H2,1H3,(H,16,22)/t9-,10+
• InChIKey: IPAKGIAJVBGXPU-AOOOYVTPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.436152
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.845472
• LogD (pH = 7.4): -2.5555878
• Log P: -0.048192725
• 摩尔折射率: 99.6011 cm^3
• 极化性: 32.92487 Å^3
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.23
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 5