5-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 523164
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1([nH]n(c(=O)c1)c1ccccc1)C(=O)N1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCCN(C1)C(=O)c1[nH]n(c(=O)c1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c1-12-19-17(21-20-12)13-6-5-9-23(11-13)18(26)15-10-16(25)24(22-15)14-7-3-2-4-8-14/h2-4,7-8,10,13,22H,5-6,9,11H2,1H3,(H,19,20,21)
• InChIKey: UVGACTDHFNEMOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 5.014157
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.82062864
• LogD (pH = 7.4): 0.045272842
• Log P: 1.3749437
• 摩尔折射率: 108.8056 cm^3
• 极化性: 36.0596 Å^3
• 极化表面积: 94.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.07
• LOG S: -3.14
• 极化表面积: 99.67 Å^2
• 可自由旋转的化学键: 3