1-[2-(dimethylamino)ethyl]-4-ethyl-3-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 447224
• 分子式: C17H29N7O
• 平均质量: 347.45846
• 单一同位素质量: 347.24335858
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(Cc2nc[nH]c2)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C17H29N7O/c1-4-23-16(20-24(17(23)25)9-8-21(2)3)14-6-5-7-22(11-14)12-15-10-18-13-19-15/h10,13-14H,4-9,11-12H2,1-3H3,(H,18,19)
• InChIKey: QDXUMSXXSSKQGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.908647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.1246994
• LogD (pH = 7.4): -0.25346482
• Log P: 0.59295446
• 摩尔折射率: 98.3442 cm^3
• 极化性: 37.599174 Å^3
• 极化表面积: 71.07 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: 5
• 质子供体: 1
• Log P: -1.58
• LOG S: -1.69
• 极化表面积: 74.98 Å^2
• 可自由旋转的化学键: 7