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

• ChemBase编号: 626647
• 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)CC1CCN(C(=O)c2cc(N)ccn2)CC1)c1ccccc1
• Canonical SMILES: Nc1ccnc(c1)C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c21-15-6-9-22-17(13-15)19(27)25-10-7-14(8-11-25)12-18-23-24-20(28)26(18)16-4-2-1-3-5-16/h1-6,9,13-14H,7-8,10-12H2,(H2,21,22)(H,24,28)
• InChIKey: TWGVSFSNFWZHAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.640221
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3235857
• LogD (pH = 7.4): 1.413695
• Log P: 1.4173242
• 摩尔折射率: 105.2545 cm^3
• 极化性: 39.352253 Å^3
• 极化表面积: 103.92 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: -0.09
• LOG S: -3.19
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 4