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

• ChemBase编号: 664092
• 分子式: C16H21N7OS
• 平均质量: 359.44924
• 单一同位素质量: 359.15282933
• SMILES: n1(c(nnc1Cn1cncc1)C1CN(c2nc(cs2)CO)CCC1)C
• Canonical SMILES: OCc1csc(n1)N1CCCC(C1)c1nnc(n1C)Cn1cncc1
• InChI: InChI=1S/C16H21N7OS/c1-21-14(8-22-6-4-17-11-22)19-20-15(21)12-3-2-5-23(7-12)16-18-13(9-24)10-25-16/h4,6,10-12,24H,2-3,5,7-9H2,1H3
• InChIKey: GOTJBZOJUHXSEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol
• IUPAC传统名: (2-{3-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl}-1,3-thiazol-4-yl)methanol
• 别名: (2-{3-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -0.1915698
• LogD (pH = 7.4): 0.27400884
• Log P: 0.33472896
• 摩尔折射率: 97.4037 cm^3
• 极化性: 35.637856 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: -1.2
• LOG S: -2.11
• 极化表面积: 84.89 Å^2
• 可自由旋转的化学键: 5