[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine

• ChemBase编号: 479597
• 分子式: C16H25N5S
• 平均质量: 319.4682
• 单一同位素质量: 319.18306683
• SMILES: c1(n(cnn1)CC)CN(Cc1sc(cc1)CN1CCCC1)C
• Canonical SMILES: CCn1cnnc1CN(Cc1ccc(s1)CN1CCCC1)C
• InChI: InChI=1S/C16H25N5S/c1-3-21-13-17-18-16(21)12-19(2)10-14-6-7-15(22-14)11-20-8-4-5-9-20/h6-7,13H,3-5,8-12H2,1-2H3
• InChIKey: ZELZDLJSIDMRPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-ethyl-4H-1,2,4-triazol-3-yl)methyl](methyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• IUPAC传统名: [(4-ethyl-1,2,4-triazol-3-yl)methyl](methyl){[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}amine
• 别名: 1-(4-ethyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-{[5-(pyrrolidin-1-ylmethyl)-2-thienyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.02946
• LogD (pH = 7.4): -0.040612575
• Log P: 1.6063595
• 摩尔折射率: 94.1143 cm^3
• 极化性: 35.16248 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.64
• LOG S: -1.92
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7