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

• ChemBase编号: 742485
• 分子式: C17H28N6O
• 平均质量: 332.44382
• 单一同位素质量: 332.23245955
• SMILES: n1(c(=O)n(nc1CC1CCN(Cc2c([nH]nc2C)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)Cc2c(C)n[nH]c2C)nn(c1=O)C
• InChI: InChI=1S/C17H28N6O/c1-5-23-16(20-21(4)17(23)24)10-14-6-8-22(9-7-14)11-15-12(2)18-19-13(15)3/h14H,5-11H2,1-4H3,(H,18,19)
• InChIKey: LZEXRSJZWIDXQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.047313
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8009343
• LogD (pH = 7.4): -0.12093137
• Log P: 1.2791176
• 摩尔折射率: 96.0502 cm^3
• 极化性: 35.90694 Å^3
• 极化表面积: 67.83 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: -0.17
• LOG S: -2.79
• 极化表面积: 71.74 Å^2
• 可自由旋转的化学键: 5