4-ethyl-3-{1-[5-(pyrrolidin-2-yl)thiophene-2-carbonyl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 414118
• 分子式: C18H25N5O2S
• 平均质量: 375.4884
• 单一同位素质量: 375.17289607
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2sc(cc2)C2NCCC2)CC1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1ccc(s1)C1CCCN1
• InChI: InChI=1S/C18H25N5O2S/c1-2-23-16(20-21-18(23)25)12-7-10-22(11-8-12)17(24)15-6-5-14(26-15)13-4-3-9-19-13/h5-6,12-13,19H,2-4,7-11H2,1H3,(H,21,25)
• InChIKey: DVLOWBUAMJGDQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.75
• 极化表面积: 83.02 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.545486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5054883
• LogD (pH = 7.4): -0.3619874
• Log P: 1.4460514
• 摩尔折射率: 100.6121 cm^3
• 极化性: 38.2385 Å^3
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 4