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

• ChemBase编号: 670375
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)c2cc(N)ccn2)CC1)c1ccccc1
• Canonical SMILES: Nc1ccnc(c1)C(=O)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C20H22N6O2/c1-24-20(28)26(16-5-3-2-4-6-16)18(23-24)14-8-11-25(12-9-14)19(27)17-13-15(21)7-10-22-17/h2-7,10,13-14H,8-9,11-12H2,1H3,(H2,21,22)
• InChIKey: JGXPXCFXVNCQSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-aminopyridine-2-carbonyl)piperidin-4-yl]-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(4-aminopyridine-2-carbonyl)piperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
• 别名: 5-{1-[(4-aminopyridin-2-yl)carbonyl]piperidin-4-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3586978
• LogD (pH = 7.4): 1.4510726
• Log P: 1.4523987
• 摩尔折射率: 105.5761 cm^3
• 极化性: 39.35219 Å^3
• 极化表面积: 95.13 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: 1
• Log P: -0.6
• LOG S: -2.76
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 3