4-benzyl-3-butyl-1-{2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 853356
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(=O)n(nc1CCCC)CC(=O)N1C[C@H](NCC1)C)Cc1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1Cc1ccccc1)CC(=O)N1CCN[C@@H](C1)C
• InChI: InChI=1S/C20H29N5O2/c1-3-4-10-18-22-25(15-19(26)23-12-11-21-16(2)13-23)20(27)24(18)14-17-8-6-5-7-9-17/h5-9,16,21H,3-4,10-15H2,1-2H3/t16-/m1/s1
• InChIKey: CXWRUELQIVJXDC-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-butyl-1-{2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-5-butyl-2-{2-[(3R)-3-methylpiperazin-1-yl]-2-oxoethyl}-1,2,4-triazol-3-one
• 别名: 4-benzyl-5-butyl-2-{2-[(3R)-3-methyl-1-piperazinyl]-2-oxoethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.549452
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15022594
• LogD (pH = 7.4): 1.5755284
• Log P: 2.2006795
• 摩尔折射率: 104.2749 cm^3
• 极化性: 40.460793 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.75
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 7