N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 564341
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C15H23N7OS/c1-21-8-6-18-15(21)24-9-7-17-14(23)13-10-22(20-19-13)12-4-2-11(16)3-5-12/h6,8,10-12H,2-5,7,9,16H2,1H3,(H,17,23)/t11-,12+
• InChIKey: SMHTYJRVVNKFRO-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.737618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.45973
• LogD (pH = 7.4): -1.9967426
• Log P: 0.57381153
• 摩尔折射率: 105.6386 cm^3
• 极化性: 35.833214 Å^3
• 极化表面积: 103.65 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: -0.17
• LOG S: -2.91
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 6