(1S)-2-cyclohexyl-1-[1-ethyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-amine

• ChemBase编号: 853054
• 分子式: C17H25N5
• 平均质量: 299.4139
• 单一同位素质量: 299.21099583
• SMILES: n1c(n(nc1c1ccncc1)CC)[C@H](CC1CCCCC1)N
• Canonical SMILES: CCn1nc(nc1[C@H](CC1CCCCC1)N)c1ccncc1
• InChI: InChI=1S/C17H25N5/c1-2-22-17(15(18)12-13-6-4-3-5-7-13)20-16(21-22)14-8-10-19-11-9-14/h8-11,13,15H,2-7,12,18H2,1H3/t15-/m0/s1
• InChIKey: NEIXSYAKLUFBLD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (1S)-2-cyclohexyl-1-[1-ethyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-amine
• IUPAC传统名: (1S)-2-cyclohexyl-1-[2-ethyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]ethanamine
• 别名: (1S)-2-cyclohexyl-1-(1-ethyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)ethanamine

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36534753
• LogD (pH = 7.4): 2.0847657
• Log P: 2.9791808
• 摩尔折射率: 110.107 cm^3
• 极化性: 34.774662 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -3.19
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 5