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

• ChemBase编号: 627337
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2n(ccn2)CCC)CC1)CC
• Canonical SMILES: CCCn1ccnc1CN1CCC(CC1)Cc1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H28N6O/c1-3-8-22-11-7-18-16(22)13-21-9-5-14(6-10-21)12-15-19-20-17(24)23(15)4-2/h7,11,14H,3-6,8-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: GUHRFSDTSHTJRF-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}methyl)-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}methyl)-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-({1-[(1-propyl-1H-imidazol-2-yl)methyl]-4-piperidinyl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.518032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.31083205
• LogD (pH = 7.4): 1.1813267
• Log P: 1.4780289
• 摩尔折射率: 94.176 cm^3
• 极化性: 35.991196 Å^3
• 极化表面积: 65.76 Å^2
• 可自由旋转的化学键: 7
• 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: -2.03
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 7