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

• ChemBase编号: 552032
• 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(nc2)C(C)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1cnc(nc1)C(C)C
• InChI: InChI=1S/C18H28N6O/c1-4-24-16(21-22-18(24)25)9-14-5-7-23(8-6-14)12-15-10-19-17(13(2)3)20-11-15/h10-11,13-14H,4-9,12H2,1-3H3,(H,22,25)
• InChIKey: KSMIKUXJZVTSCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.519025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.359012
• LogD (pH = 7.4): 2.13299
• Log P: 2.8309689
• 摩尔折射率: 98.215 cm^3
• 极化性: 37.387188 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: -0.34
• LOG S: -2.73
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6