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

• ChemBase编号: 480162
• 分子式: C18H31N7O
• 平均质量: 361.48504
• 单一同位素质量: 361.25900865
• SMILES: n1(c(nn(c1=O)CCN(C)C)C1CN(Cc2[nH]nc(c2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)CCN(C)C)C1CCCN(C1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C18H31N7O/c1-5-24-17(21-25(18(24)26)10-9-22(3)4)15-7-6-8-23(12-15)13-16-11-14(2)19-20-16/h11,15H,5-10,12-13H2,1-4H3,(H,19,20)
• InChIKey: OSZXPLQVEFEWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-ethyl-3-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]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-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-3-yl}-1,2,4-triazol-3-one
• 别名: 2-[2-(dimethylamino)ethyl]-4-ethyl-5-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-3-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 14.609168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0081766
• LogD (pH = 7.4): 0.10719275
• Log P: 0.9855079
• 摩尔折射率: 104.068 cm^3
• 极化性: 39.352184 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: -0.65
• LOG S: -2.59
• 极化表面积: 74.98 Å^2
• 可自由旋转的化学键: 7