3-[(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)methyl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 500823
• 分子式: C18H28N6O
• 平均质量: 344.45452
• 单一同位素质量: 344.23245955
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2cnc(N(C)C)cc2)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C18H28N6O/c1-4-24-17(20-21-18(24)25)11-14-7-9-23(10-8-14)13-15-5-6-16(19-12-15)22(2)3/h5-6,12,14H,4,7-11,13H2,1-3H3,(H,21,25)
• InChIKey: NTPKLUPDOUTCOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)methyl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[(1-{[6-(dimethylamino)pyridin-3-yl]methyl}piperidin-4-yl)methyl]-4-ethyl-2H-1,2,4-triazol-3-one
• 别名: 5-[(1-{[6-(dimethylamino)-3-pyridinyl]methyl}-4-piperidinyl)methyl]-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.522283
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0269036
• LogD (pH = 7.4): 0.7337522
• Log P: 1.7850573
• 摩尔折射率: 100.3101 cm^3
• 极化性: 37.649666 Å^3
• 极化表面积: 64.07 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: 0.24
• LOG S: -3.23
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6