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

• ChemBase编号: 836521
• 分子式: C11H20N4O
• 平均质量: 224.3027
• 单一同位素质量: 224.16371128
• SMILES: n1(c(=O)[nH]nc1CNC)CC1CCCCC1
• Canonical SMILES: CNCc1n[nH]c(=O)n1CC1CCCCC1
• InChI: InChI=1S/C11H20N4O/c1-12-7-10-13-14-11(16)15(10)8-9-5-3-2-4-6-9/h9,12H,2-8H2,1H3,(H,14,16)
• InChIKey: ZRZQDSFQDSUKCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.983264
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.96718717
• LogD (pH = 7.4): 0.74159896
• Log P: 1.2865515
• 摩尔折射率: 61.9416 cm^3
• 极化性: 24.141253 Å^3
• 极化表面积: 56.73 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: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -2.37
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4