3-{1-[2-(methylamino)pyridine-4-carbonyl]piperidin-4-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 607819
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cc(ncc2)NC)CC1)c1ccccc1
• Canonical SMILES: CNc1nccc(c1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-21-17-13-15(7-10-22-17)19(27)25-11-8-14(9-12-25)18-23-24-20(28)26(18)16-5-3-2-4-6-16/h2-7,10,13-14H,8-9,11-12H2,1H3,(H,21,22)(H,24,28)
• InChIKey: NXZQUXCWFAHBTK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.632323
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6497527
• LogD (pH = 7.4): 1.7354338
• Log P: 1.7390339
• 摩尔折射率: 106.8583 cm^3
• 极化性: 39.35042 Å^3
• 极化表面积: 89.93 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: 4
• 质子供体: 2
• Log P: 0.11
• LOG S: -3.36
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 4