(1s,4s)-4-{4-[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine

• ChemBase编号: 861698
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c1(n(nc(n1)C)c1c(OC)cccc1)c1nnn(c1)[C@H]1CC[C@@H](N)CC1
• Canonical SMILES: COc1ccccc1n1nc(nc1c1nnn(c1)[C@@H]1CC[C@@H](CC1)N)C
• InChI: InChI=1S/C18H23N7O/c1-12-20-18(25(22-12)16-5-3-4-6-17(16)26-2)15-11-24(23-21-15)14-9-7-13(19)8-10-14/h3-6,11,13-14H,7-10,19H2,1-2H3/t13-,14+
• InChIKey: XCKYFWNMDQKBQE-OKILXGFUSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-4-{4-[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}cyclohexan-1-amine
• IUPAC传统名: (1s,4s)-4-{4-[2-(2-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]-1,2,3-triazol-1-yl}cyclohexan-1-amine
• 别名: (cis-4-{4-[1-(2-methoxyphenyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}cyclohexyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.040346
• LogD (pH = 7.4): -0.65897423
• Log P: 2.164576
• 摩尔折射率: 121.0126 cm^3
• 极化性: 38.793232 Å^3
• 极化表面积: 96.67 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: 1.74
• LOG S: -2.25
• 极化表面积: 96.67 Å^2
• 可自由旋转的化学键: 4