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

• ChemBase编号: 679225
• 分子式: C16H26N6O
• 平均质量: 318.41724
• 单一同位素质量: 318.21680948
• SMILES: n1(c(n[nH]c1=O)C1CCN(Cc2n(ccn2)CCC)CC1)CC
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C16H26N6O/c1-3-8-21-11-7-17-14(21)12-20-9-5-13(6-10-20)15-18-19-16(23)22(15)4-2/h7,11,13H,3-6,8-10,12H2,1-2H3,(H,19,23)
• InChIKey: DVIOKHXXSVDAJL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.510316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42886144
• LogD (pH = 7.4): 1.0274217
• Log P: 1.2894274
• 摩尔折射率: 89.6009 cm^3
• 极化性: 34.153458 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.0
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 6