N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 745779
• 分子式: C16H23N7O
• 平均质量: 329.40012
• 单一同位素质量: 329.19640839
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H23N7O/c17-11-4-6-12(7-5-11)23-10-13(20-21-23)16(24)19-15-9-18-14-3-1-2-8-22(14)15/h9-12H,1-8,17H2,(H,19,24)/t11-,12+
• InChIKey: AUJAWTXDTQJOHU-TXEJJXNPSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.555874
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8862169
• LogD (pH = 7.4): -1.9737374
• Log P: 0.5785495
• 摩尔折射率: 101.8629 cm^3
• 极化性: 33.981686 Å^3
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.58
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 3