({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)(methyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 540025
• 分子式: C16H20ClN5S
• 平均质量: 349.8815
• 单一同位素质量: 349.11279435
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(Cc1cnccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(Cc1cccnc1)C
• InChI: InChI=1S/C16H20ClN5S/c1-4-8-22-15(19-20-16(22)23-12-13(2)17)11-21(3)10-14-6-5-7-18-9-14/h4-7,9H,1-2,8,10-12H2,3H3
• InChIKey: LBSSULIWIQYKLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl}methyl)(methyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: ({5-[(2-chloroprop-2-en-1-yl)sulfanyl]-4-(prop-2-en-1-yl)-1,2,4-triazol-3-yl}methyl)(methyl)(pyridin-3-ylmethyl)amine
• 别名: ({4-allyl-5-[(2-chloro-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl(3-pyridinylmethyl)amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9207773
• LogD (pH = 7.4): 2.380849
• Log P: 2.3914087
• 摩尔折射率: 99.9281 cm^3
• 极化性: 37.46898 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.07
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 9