N-(2-methoxyethyl)-1-[(1s,4s)-4-aminocyclohexyl]-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 415177
• 分子式: C17H25N5O2S
• 平均质量: 363.4777
• 单一同位素质量: 363.17289607
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)N(Cc1sccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)Cc1cccs1
• InChI: InChI=1S/C17H25N5O2S/c1-24-9-8-21(11-15-3-2-10-25-15)17(23)16-12-22(20-19-16)14-6-4-13(18)5-7-14/h2-3,10,12-14H,4-9,11,18H2,1H3/t13-,14+
• InChIKey: LGXZQLXTIOWLAH-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4277805
• LogD (pH = 7.4): -1.1410285
• Log P: 1.600122
• 摩尔折射率: 108.7054 cm^3
• 极化性: 37.22297 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.92
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 7