N-methyl-N-(quinoxalin-6-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 326449
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)N(Cc1cc2nccnc2cc1)C
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)N(Cc1ccc2c(c1)nccn2)C
• InChI: InChI=1S/C19H23N7O/c1-25(11-13-2-7-16-17(10-13)22-9-8-21-16)19(27)18-12-26(24-23-18)15-5-3-14(20)4-6-15/h2,7-10,12,14-15H,3-6,11,20H2,1H3/t14-,15+
• InChIKey: PRECHHCJEVABBC-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinoxalin-6-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-(quinoxalin-6-ylmethyl)-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-methyl-N-(quinoxalin-6-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9679188
• LogD (pH = 7.4): -1.6811026
• Log P: 1.0600487
• 摩尔折射率: 112.1644 cm^3
• 极化性: 39.867912 Å^3
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.91
• LOG S: -2.4
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 4