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

• ChemBase编号: 384770
• 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(Cc1sc(cc1)C)CCO
• Canonical SMILES: OCCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)Cc1ccc(s1)C
• InChI: InChI=1S/C17H25N5O2S/c1-12-2-7-15(25-12)10-21(8-9-23)17(24)16-11-22(20-19-16)14-5-3-13(18)4-6-14/h2,7,11,13-14,23H,3-6,8-10,18H2,1H3/t13-,14+
• InChIKey: PAMRIRMSPHRWAB-OKILXGFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.572831
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4250462
• LogD (pH = 7.4): -1.1382942
• Log P: 1.6028563
• 摩尔折射率: 109.0105 cm^3
• 极化性: 37.07551 Å^3
• 极化表面积: 97.27 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: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.87
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 6