3-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 391606
• 分子式: C15H20N6O2
• 平均质量: 316.3583
• 单一同位素质量: 316.16477391
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)N1CCN(c2c(cncc2)C)CCC1
• Canonical SMILES: O=c1[nH]nc([nH]1)CC(=O)N1CCCN(CC1)c1ccncc1C
• InChI: InChI=1S/C15H20N6O2/c1-11-10-16-4-3-12(11)20-5-2-6-21(8-7-20)14(22)9-13-17-15(23)19-18-13/h3-4,10H,2,5-9H2,1H3,(H2,17,18,19,23)
• InChIKey: BVWVDJNPVBGMBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[4-(3-methylpyridin-4-yl)-1,4-diazepan-1-yl]-2-oxoethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.385561
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9181706
• LogD (pH = 7.4): -0.89044595
• Log P: -0.80257815
• 摩尔折射率: 85.4236 cm^3
• 极化性: 31.79024 Å^3
• 极化表面积: 89.93 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: -0.77
• LOG S: -2.16
• 极化表面积: 97.98 Å^2
• 可自由旋转的化学键: 3