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

• ChemBase编号: 476924
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(ccn2)NC)CC1)Cc1ccccc1
• Canonical SMILES: CNc1ccnc(n1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H23N7O/c1-20-16-7-10-21-18(22-16)25-11-8-15(9-12-25)17-23-24-19(27)26(17)13-14-5-3-2-4-6-14/h2-7,10,15H,8-9,11-13H2,1H3,(H,24,27)(H,20,21,22)
• InChIKey: PEKBEGFXYBCUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-{1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-{1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl}-2H-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-{1-[4-(methylamino)-2-pyrimidinyl]-4-piperidinyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.499282
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3593955
• LogD (pH = 7.4): 2.4285989
• Log P: 2.5885482
• 摩尔折射率: 106.0173 cm^3
• 极化性: 38.606987 Å^3
• 极化表面积: 85.75 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: 2
• Log P: 2.22
• LOG S: -3.76
• 极化表面积: 91.73 Å^2
• 可自由旋转的化学键: 5