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

• ChemBase编号: 852313
• 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(Cc2nc(ncc2)C(C)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C18H28N6O/c1-4-24-16(21-22-18(24)25)11-14-6-9-23(10-7-14)12-15-5-8-19-17(20-15)13(2)3/h5,8,13-14H,4,6-7,9-12H2,1-3H3,(H,22,25)
• InChIKey: FTPBXWBRQNADHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.517986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1621741
• LogD (pH = 7.4): 2.7232723
• Log P: 2.9900792
• 摩尔折射率: 97.6928 cm^3
• 极化性: 37.387745 Å^3
• 极化表面积: 73.72 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: 5
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.44
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6