6-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 844948
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n12c(=O)c(C(=O)N3CCC(Sc4cc(ccc4)C)CC3)c[nH]c1ncn2
• Canonical SMILES: Cc1cccc(c1)SC1CCN(CC1)C(=O)c1c[nH]c2n(c1=O)ncn2
• InChI: InChI=1S/C18H19N5O2S/c1-12-3-2-4-14(9-12)26-13-5-7-22(8-6-13)16(24)15-10-19-18-20-11-21-23(18)17(15)25/h2-4,9-11,13H,5-8H2,1H3,(H,19,20,21)
• InChIKey: QKPGXCFIPNWKCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-{4-[(3-methylphenyl)sulfanyl]piperidine-1-carbonyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-({4-[(3-methylphenyl)thio]-1-piperidinyl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 9.944834
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9856073
• LogD (pH = 7.4): 1.9844484
• Log P: 1.9856236
• 摩尔折射率: 103.3304 cm^3
• 极化性: 37.961113 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.68
• LOG S: -3.33
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3