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

• ChemBase编号: 764275
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(N2CCC(NCc3[nH]c(=O)[nH]n3)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1CCC(CC1)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H23N7O/c1-13-11-17(23-18(21-13)14-5-3-2-4-6-14)26-9-7-15(8-10-26)20-12-16-22-19(27)25-24-16/h2-6,11,15,20H,7-10,12H2,1H3,(H2,22,24,25,27)
• InChIKey: UZPWPUHGZTVXHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.562771
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.18995184
• LogD (pH = 7.4): 2.2381516
• Log P: 2.5070336
• 摩尔折射率: 114.2299 cm^3
• 极化性: 39.58551 Å^3
• 极化表面积: 94.54 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: 5
• 质子供体: 3
• Log P: 0.54
• LOG S: -2.33
• 极化表面积: 102.59 Å^2
• 可自由旋转的化学键: 5