3-cyclopropyl-5-(thiophen-3-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 616739
• 分子式: C10H11N3S
• 平均质量: 205.27944
• 单一同位素质量: 205.06736837
• SMILES: n1c(n[nH]c1Cc1cscc1)C1CC1
• Canonical SMILES: c1scc(c1)Cc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C10H11N3S/c1-2-8(1)10-11-9(12-13-10)5-7-3-4-14-6-7/h3-4,6,8H,1-2,5H2,(H,11,12,13)
• InChIKey: PMQABGGYDZWHSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(thiophen-3-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-(thiophen-3-ylmethyl)-1H-1,2,4-triazole
• 别名: 3-cyclopropyl-5-(3-thienylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 9.736089
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.61603
• LogD (pH = 7.4): 2.6144414
• Log P: 2.6163876
• 摩尔折射率: 57.2115 cm^3
• 极化性: 20.99016 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.95
• LOG S: -1.51
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3