{1-ethyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol

• ChemBase编号: 476066
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1c(c2sc(nc2)CN2CCCC2)n(nc1C(c1ccccc1)O)CC
• Canonical SMILES: CCn1nc(nc1c1cnc(s1)CN1CCCC1)C(c1ccccc1)O
• InChI: InChI=1S/C19H23N5OS/c1-2-24-19(15-12-20-16(26-15)13-23-10-6-7-11-23)21-18(22-24)17(25)14-8-4-3-5-9-14/h3-5,8-9,12,17,25H,2,6-7,10-11,13H2,1H3
• InChIKey: ZSQIDUPZKYBKFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-ethyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol
• IUPAC传统名: {1-ethyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1,2,4-triazol-3-yl}(phenyl)methanol
• 别名: {1-ethyl-5-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol

理论计算性质

JChem

• Acid pKa: 12.37452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65976334
• LogD (pH = 7.4): 2.2961593
• Log P: 2.6441324
• 摩尔折射率: 125.0734 cm^3
• 极化性: 39.97909 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.52
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 6