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

• ChemBase编号: 525888
• 分子式: C15H19ClN4S2
• 平均质量: 354.92116
• 单一同位素质量: 354.07396631
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(Cc1sccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(Cc1cccs1)C
• InChI: InChI=1S/C15H19ClN4S2/c1-4-7-20-14(17-18-15(20)22-11-12(2)16)10-19(3)9-13-6-5-8-21-13/h4-6,8H,1-2,7,9-11H2,3H3
• InChIKey: GJBOZTJMVZDZOI-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)(thiophen-2-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)(thiophen-2-ylmethyl)amine
• 别名: ({4-allyl-5-[(2-chloro-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl(2-thienylmethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6750593
• LogD (pH = 7.4): 3.4901319
• Log P: 3.5219624
• 摩尔折射率: 98.9749 cm^3
• 极化性: 37.03066 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -4.1
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 9