N,N-diethyl-1-[(1s,4s)-4-[(pyridin-2-ylmethyl)amino]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 714929
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NCc2ncccc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NCc1ccccn1)CC
• InChI: InChI=1S/C19H28N6O/c1-3-24(4-2)19(26)18-14-25(23-22-18)17-10-8-15(9-11-17)21-13-16-7-5-6-12-20-16/h5-7,12,14-15,17,21H,3-4,8-11,13H2,1-2H3/t15-,17+
• InChIKey: OPFIXLXXXDOKTE-WOVMCDHWSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-[(pyridin-2-ylmethyl)amino]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-[(pyridin-2-ylmethyl)amino]cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: N,N-diethyl-1-{cis-4-[(2-pyridinylmethyl)amino]cyclohexyl}-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): -1.2672052
• LogD (pH = 7.4): 0.24203289
• Log P: 1.7442119
• 摩尔折射率: 112.3647 cm^3
• 极化性: 38.774475 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.29
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5