4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 675338
• 分子式: C15H27N5O
• 平均质量: 293.40778
• 单一同位素质量: 293.22156051
• SMILES: n1(c(n[nH]c1=O)CN1CCN(CC1)C)CC1CCCCC1
• Canonical SMILES: CN1CCN(CC1)Cc1n[nH]c(=O)n1CC1CCCCC1
• InChI: InChI=1S/C15H27N5O/c1-18-7-9-19(10-8-18)12-14-16-17-15(21)20(14)11-13-5-3-2-4-6-13/h13H,2-12H2,1H3,(H,17,21)
• InChIKey: LLQFESYGIYROSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclohexylmethyl)-3-[(4-methylpiperazin-1-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(cyclohexylmethyl)-5-[(4-methylpiperazin-1-yl)methyl]-2H-1,2,4-triazol-3-one
• 别名: 4-(cyclohexylmethyl)-5-[(4-methylpiperazin-1-yl)methyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.968252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.92763114
• LogD (pH = 7.4): 0.83267975
• Log P: 1.4357028
• 摩尔折射率: 83.2864 cm^3
• 极化性: 32.29928 Å^3
• 极化表面积: 51.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.68
• 极化表面积: 57.16 Å^2
• 可自由旋转的化学键: 4