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

• ChemBase编号: 455118
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1(c(n[nH]c1=O)CC1CCN(Cc2nc(ccc2)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)CC1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C17H25N5O/c1-3-22-16(19-20-17(22)23)11-14-7-9-21(10-8-14)12-15-6-4-5-13(2)18-15/h4-6,14H,3,7-12H2,1-2H3,(H,20,23)
• InChIKey: OTSDAWUBMSQRSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.518664
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9176002
• LogD (pH = 7.4): 0.82474005
• Log P: 1.4154956
• 摩尔折射率: 89.6373 cm^3
• 极化性: 34.59083 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.02
• LOG S: -1.53
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5