N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine

• ChemBase编号: 440305
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: c1(ncnn1CC)CN(Cc1c(ccs1)C)C1CCCC1
• Canonical SMILES: CCn1ncnc1CN(C1CCCC1)Cc1sccc1C
• InChI: InChI=1S/C16H24N4S/c1-3-20-16(17-12-18-20)11-19(14-6-4-5-7-14)10-15-13(2)8-9-21-15/h8-9,12,14H,3-7,10-11H2,1-2H3
• InChIKey: IGEMDMTXUHULEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine
• IUPAC传统名: N-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-N-[(3-methylthiophen-2-yl)methyl]cyclopentanamine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-[(3-methyl-2-thienyl)methyl]cyclopentanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6006168
• LogD (pH = 7.4): 3.2377195
• Log P: 3.5914352
• 摩尔折射率: 99.7107 cm^3
• 极化性: 33.543285 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.35
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6