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

• ChemBase编号: 598738
• 分子式: C19H22ClN5S
• 平均质量: 387.92948
• 单一同位素质量: 387.12844441
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(Cc1[nH]c2c(c1)cccc2)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(Cc1cc2c([nH]1)cccc2)C
• InChI: InChI=1S/C19H22ClN5S/c1-4-9-25-18(22-23-19(25)26-13-14(2)20)12-24(3)11-16-10-15-7-5-6-8-17(15)21-16/h4-8,10,21H,1-2,9,11-13H2,3H3
• InChIKey: XHKJAGGSIXWTDQ-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)(1H-indol-2-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)(1H-indol-2-ylmethyl)methylamine
• 别名: ({4-allyl-5-[(2-chloro-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)(1H-indol-2-ylmethyl)methylamine

理论计算性质

JChem

• Acid pKa: 15.660671
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9641278
• LogD (pH = 7.4): 3.60852
• Log P: 3.627844
• 摩尔折射率: 113.049 cm^3
• 极化性: 43.578304 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.66
• LOG S: -5.11
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 9