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

• ChemBase编号: 752240
• 分子式: C18H21ClN6S2
• 平均质量: 420.98254
• 单一同位素质量: 420.09576438
• SMILES: n1(c(nnc1SCC(=C)Cl)CN(Cc1n(c2nccs2)ccc1)C)CC=C
• Canonical SMILES: C=CCn1c(nnc1SCC(=C)Cl)CN(Cc1cccn1c1nccs1)C
• InChI: InChI=1S/C18H21ClN6S2/c1-4-8-25-16(21-22-18(25)27-13-14(2)19)12-23(3)11-15-6-5-9-24(15)17-20-7-10-26-17/h4-7,9-10H,1-2,8,11-13H2,3H3
• InChIKey: YJYJHFKJKRANLC-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){[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}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){[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}amine
• 别名: ({4-allyl-5-[(2-chloro-2-propen-1-yl)thio]-4H-1,2,4-triazol-3-yl}methyl)methyl{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}amine

理论计算性质

Provided by Chembridge

• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 10
• 质子受体: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -5.37

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.209356
• LogD (pH = 7.4): 3.8164377
• Log P: 3.8336434
• 摩尔折射率: 126.3966 cm^3
• 极化性: 43.475494 Å^3
• 极化表面积: 51.77 Å^2