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

• ChemBase编号: 690243
• 分子式: C15H19ClN4OS
• 平均质量: 338.85556
• 单一同位素质量: 338.09680993
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(Cc1cocc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(Cc1cocc1)C
• InChI: InChI=1S/C15H19ClN4OS/c1-4-6-20-14(17-18-15(20)22-11-12(2)16)9-19(3)8-13-5-7-21-10-13/h4-5,7,10H,1-2,6,8-9,11H2,3H3
• InChIKey: URIBWNVUTCILQH-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)(furan-3-ylmethyl)methylamine
• 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)(furan-3-ylmethyl)methylamine
• 别名: ({4-allyl-5-[(2-chloro-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)(3-furylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3024824
• LogD (pH = 7.4): 2.7396004
• Log P: 2.7493265
• 摩尔折射率: 94.5984 cm^3
• 极化性: 35.245747 Å^3
• 极化表面积: 47.09 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: 1.85
• LOG S: -2.84
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 9