4-ethyl-1-methyl-3-(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 490917
• 分子式: C18H24N6OS
• 平均质量: 372.48776
• 单一同位素质量: 372.17323042
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2sc(c3n[nH]cc3)cc2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C18H24N6OS/c1-3-24-17(21-22(2)18(24)25)13-5-4-10-23(11-13)12-14-6-7-16(26-14)15-8-9-19-20-15/h6-9,13H,3-5,10-12H2,1-2H3,(H,19,20)
• InChIKey: HPZQSFXCBADPBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-(1-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperidin-3-yl)-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-(1-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperidin-3-yl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 14.381212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3294583
• LogD (pH = 7.4): 2.0994709
• Log P: 2.8581553
• 摩尔折射率: 103.0181 cm^3
• 极化性: 40.15189 Å^3
• 极化表面积: 67.83 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: 4
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.33
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5