3-(oxolan-3-yl)-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole

• ChemBase编号: 705131
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n1c(c2sc(nc2)CN2CCCC2)[nH]nc1C1COCC1
• Canonical SMILES: C1OCC(C1)c1n[nH]c(n1)c1cnc(s1)CN1CCCC1
• InChI: InChI=1S/C14H19N5OS/c1-2-5-19(4-1)8-12-15-7-11(21-12)14-16-13(17-18-14)10-3-6-20-9-10/h7,10H,1-6,8-9H2,(H,16,17,18)
• InChIKey: SDKOPKZHGOLZNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-3-yl)-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(oxolan-3-yl)-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazole
• 别名: 5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.2329035
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8031856
• LogD (pH = 7.4): 0.76838917
• Log P: 0.84613556
• 摩尔折射率: 93.0444 cm^3
• 极化性: 31.60336 Å^3
• 极化表面积: 66.93 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: 5
• 质子供体: 1
• Log P: 1.05
• LOG S: -1.31
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 4