3-{[2-(2-methyl-1-benzothiophen-3-yl)-1H-imidazol-1-yl]methyl}-4-propyl-4H-1,2,4-triazole

• ChemBase编号: 688684
• 分子式: C18H19N5S
• 平均质量: 337.44196
• 单一同位素质量: 337.13611663
• SMILES: c1(c2n(Cc3n(cnn3)CCC)ccn2)c(sc2c1cccc2)C
• Canonical SMILES: CCCn1cnnc1Cn1ccnc1c1c(C)sc2c1cccc2
• InChI: InChI=1S/C18H19N5S/c1-3-9-23-12-20-21-16(23)11-22-10-8-19-18(22)17-13(2)24-15-7-5-4-6-14(15)17/h4-8,10,12H,3,9,11H2,1-2H3
• InChIKey: QXOCELPTTVDJFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(2-methyl-1-benzothiophen-3-yl)-1H-imidazol-1-yl]methyl}-4-propyl-4H-1,2,4-triazole
• IUPAC传统名: 3-{[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]methyl}-4-propyl-1,2,4-triazole
• 别名: 3-{[2-(2-methyl-1-benzothien-3-yl)-1H-imidazol-1-yl]methyl}-4-propyl-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0092783
• LogD (pH = 7.4): 3.4357007
• Log P: 3.446832
• 摩尔折射率: 108.6874 cm^3
• 极化性: 38.08413 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.5
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5