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

• ChemBase编号: 659772
• 分子式: C17H26N6OS
• 平均质量: 362.49294
• 单一同位素质量: 362.18888048
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2sc(nc2)N2CCCC2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1cnc(s1)N1CCCC1
• InChI: InChI=1S/C17H26N6OS/c1-21-15(12-24)19-20-16(21)13-5-4-6-22(10-13)11-14-9-18-17(25-14)23-7-2-3-8-23/h9,13,24H,2-8,10-12H2,1H3
• InChIKey: NOVWLCHSYQBDMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.82828
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7856185
• LogD (pH = 7.4): -0.012387335
• Log P: 0.90321153
• 摩尔折射率: 101.3296 cm^3
• 极化性: 37.43192 Å^3
• 极化表面积: 70.31 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: -0.5
• LOG S: -1.72
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 5