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

• ChemBase编号: 467549
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: n1(c(n[nH]c1=O)Cn1nc(c(c1C)C)C)CC1CCCCC1
• Canonical SMILES: Cc1nn(c(c1C)C)Cc1n[nH]c(=O)n1CC1CCCCC1
• InChI: InChI=1S/C16H25N5O/c1-11-12(2)19-21(13(11)3)10-15-17-18-16(22)20(15)9-14-7-5-4-6-8-14/h14H,4-10H2,1-3H3,(H,18,22)
• InChIKey: YTCHLQIENHPXHP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.760051
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.722536
• LogD (pH = 7.4): 2.7231102
• Log P: 2.7248888
• 摩尔折射率: 96.992 cm^3
• 极化性: 32.466957 Å^3
• 极化表面积: 62.52 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: 1
• Log P: 3.02
• LOG S: -3.99
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 4