4-ethyl-3-[1-(2-propylpyridine-4-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 665738
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)c2cc(ncc2)CCC)CCC1)CC
• Canonical SMILES: CCCc1nccc(c1)C(=O)N1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C18H25N5O2/c1-3-6-15-11-13(8-9-19-15)17(24)22-10-5-7-14(12-22)16-20-21-18(25)23(16)4-2/h8-9,11,14H,3-7,10,12H2,1-2H3,(H,21,25)
• InChIKey: IJRHAFMTPZOISJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(2-propylpyridine-4-carbonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(2-propylpyridine-4-carbonyl)piperidin-3-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-[1-(2-propylisonicotinoyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.133055
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.793696
• LogD (pH = 7.4): 1.8021693
• Log P: 1.8030299
• 摩尔折射率: 94.9874 cm^3
• 极化性: 35.927094 Å^3
• 极化表面积: 77.9 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: -0.23
• LOG S: -2.82
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5