3-cyclopropyl-1-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 644220
• 分子式: C14H17N3S
• 平均质量: 259.36988
• 单一同位素质量: 259.11431856
• SMILES: c1(c2c3c(sc2)CCCC3)nc(nn1C)C1CC1
• Canonical SMILES: Cn1nc(nc1c1csc2c1CCCC2)C1CC1
• InChI: InChI=1S/C14H17N3S/c1-17-14(15-13(16-17)9-6-7-9)11-8-18-12-5-3-2-4-10(11)12/h8-9H,2-7H2,1H3
• InChIKey: ZSEFXQYFPIKCGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-methyl-5-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)-1,2,4-triazole
• 别名: 3-cyclopropyl-1-methyl-5-(4,5,6,7-tetrahydro-1-benzothien-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.232416
• LogD (pH = 7.4): 4.232451
• Log P: 4.2324514
• 摩尔折射率: 95.7868 cm^3
• 极化性: 28.131397 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.8
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2