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

• ChemBase编号: 360152
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: c1(n(c(nn1)C1CN(c2nc(cs2)CO)CCC1)C)Cn1nccc1
• Canonical SMILES: OCc1csc(n1)N1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C16H21N7OS/c1-21-14(9-23-7-3-5-17-23)19-20-15(21)12-4-2-6-22(8-12)16-18-13(10-24)11-25-16/h3,5,7,11-12,24H,2,4,6,8-10H2,1H3
• InChIKey: OCIWFDOMRCXIHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.990123
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6564084
• LogD (pH = 7.4): 0.65737057
• Log P: 0.65738297
• 摩尔折射率: 108.4556 cm^3
• 极化性: 35.63187 Å^3
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.42
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 5