4-ethyl-3-[1-(2-methyl-1,8-naphthyridine-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 454836
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2c(nc3c(c2)cccn3)C)CC1)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)C1CCN(CC1)C(=O)c1cc2cccnc2nc1C
• InChI: InChI=1S/C19H22N6O2/c1-3-25-17(22-23-19(25)27)13-6-9-24(10-7-13)18(26)15-11-14-5-4-8-20-16(14)21-12(15)2/h4-5,8,11,13H,3,6-7,9-10H2,1-2H3,(H,23,27)
• InChIKey: AMKRKVIAOAPPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-[1-(2-methyl-1,8-naphthyridine-3-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-5-[1-(2-methyl-1,8-naphthyridine-3-carbonyl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
• 别名: 4-ethyl-5-{1-[(2-methyl-1,8-naphthyridin-3-yl)carbonyl]piperidin-4-yl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.509678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.98466986
• LogD (pH = 7.4): 0.9843652
• Log P: 0.98467714
• 摩尔折射率: 101.4076 cm^3
• 极化性: 38.185246 Å^3
• 极化表面积: 90.79 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: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.57
• 极化表面积: 96.77 Å^2
• 可自由旋转的化学键: 3