3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 646287
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nc(cc(n2)C)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-13-11-14(2)21-18(20-13)24-10-6-7-15(12-24)17-22-23-19(26)25(17)16-8-4-3-5-9-16/h3-5,8-9,11,15H,6-7,10,12H2,1-2H3,(H,23,26)
• InChIKey: URUMNPZNRPHMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(4,6-dimethylpyrimidin-2-yl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• 别名: 5-[1-(4,6-dimethyl-2-pyrimidinyl)-3-piperidinyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.253873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7574031
• LogD (pH = 7.4): 2.866188
• Log P: 2.8734455
• 摩尔折射率: 99.704 cm^3
• 极化性: 37.29565 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.7
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 3