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

• ChemBase编号: 332859
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2c(nccn2)N(C)C)CC1)Cc1ccccc1
• Canonical SMILES: CN(c1nccnc1N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C20H25N7O/c1-25(2)18-19(22-11-10-21-18)26-12-8-16(9-13-26)17-23-24-20(28)27(17)14-15-6-4-3-5-7-15/h3-7,10-11,16H,8-9,12-14H2,1-2H3,(H,24,28)
• InChIKey: ZLLZFLKZZADNHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.499121
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6270514
• LogD (pH = 7.4): 2.6273239
• Log P: 2.627651
• 摩尔折射率: 109.6415 cm^3
• 极化性: 40.446564 Å^3
• 极化表面积: 76.96 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: 1.34
• LOG S: -3.11
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5