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

• ChemBase编号: 325549
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1(n(c(nn1)CO)C)C1CN(Cc2ncsc2)CCC1
• Canonical SMILES: OCc1nnc(n1C)C1CCCN(C1)Cc1cscn1
• InChI: InChI=1S/C13H19N5OS/c1-17-12(7-19)15-16-13(17)10-3-2-4-18(5-10)6-11-8-20-9-14-11/h8-10,19H,2-7H2,1H3
• InChIKey: YPJDJCJDKXRNIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8282795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0226364
• LogD (pH = 7.4): -0.5483709
• Log P: -0.3458473
• 摩尔折射率: 79.5804 cm^3
• 极化性: 29.667654 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: -0.8
• LOG S: -0.96
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 4