3-{1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 443268
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)C2(CC2)COC)CCC1)c1ccccc1
• Canonical SMILES: COCC1(CC1)C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H26N4O3/c1-22-19(26)24(16-8-4-3-5-9-16)17(21-22)15-7-6-12-23(13-15)18(25)20(10-11-20)14-27-2/h3-5,8-9,15H,6-7,10-14H2,1-2H3
• InChIKey: RQIOKOBEOHLZCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{1-[1-(methoxymethyl)cyclopropanecarbonyl]piperidin-3-yl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-(1-{[1-(methoxymethyl)cyclopropyl]carbonyl}piperidin-3-yl)-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1130455
• LogD (pH = 7.4): 2.1130457
• Log P: 2.1130457
• 摩尔折射率: 101.0062 cm^3
• 极化性: 38.903816 Å^3
• 极化表面积: 65.45 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: 0
• Log P: -0.2
• LOG S: -3.04
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 5