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

• ChemBase编号: 603323
• 分子式: C17H27ClN4S
• 平均质量: 354.94108
• 单一同位素质量: 354.16449556
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(CC1CCCCC1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(CC1CCCCC1)C
• InChI: InChI=1S/C17H27ClN4S/c1-4-10-22-16(19-20-17(22)23-13-14(2)18)12-21(3)11-15-8-6-5-7-9-15/h4,15H,1-2,5-13H2,3H3
• InChIKey: OWFOXTYUIIJYKN-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)(cyclohexylmethyl)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)(cyclohexylmethyl)methylamine
• 别名: ({4-allyl-5-[(2-chloro-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)(cyclohexylmethyl)methylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0694456
• LogD (pH = 7.4): 3.6795845
• Log P: 3.998891
• 摩尔折射率: 103.2174 cm^3
• 极化性: 39.095413 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: 3.95
• LOG S: -4.64
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 9