{4-methyl-5-[1-(1,3-thiazol-2-ylmethyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methanol

• ChemBase编号: 792411
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: n1(c(nnc1CO)C1CCN(Cc2nccs2)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)Cc1nccs1
• InChI: InChI=1S/C13H19N5OS/c1-17-11(9-19)15-16-13(17)10-2-5-18(6-3-10)8-12-14-4-7-20-12/h4,7,10,19H,2-3,5-6,8-9H2,1H3
• InChIKey: ZTMODEMZJJYLJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.833867
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.116785
• LogD (pH = 7.4): -0.68686706
• Log P: -0.5100602
• 摩尔折射率: 79.5836 cm^3
• 极化性: 29.670465 Å^3
• 极化表面积: 67.07 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: 0.47
• LOG S: -0.73
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4