N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

• ChemBase编号: 675893
• 分子式: C16H18N8O3
• 平均质量: 370.36592
• 单一同位素质量: 370.15018648
• SMILES: n1c(n[nH]c1NC(=O)N1CCN(c2cc(=O)n(nc2)C)CC1)c1occc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnn(c(=O)c1)C)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C16H18N8O3/c1-22-13(25)9-11(10-17-22)23-4-6-24(7-5-23)16(26)19-15-18-14(20-21-15)12-3-2-8-27-12/h2-3,8-10H,4-7H2,1H3,(H2,18,19,20,21,26)
• InChIKey: WYVMYAYVEVOUEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide
• IUPAC传统名: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-4-(1-methyl-6-oxopyridazin-4-yl)piperazine-1-carboxamide
• 别名: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 6.8500605
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6815308
• LogD (pH = 7.4): 0.08350959
• Log P: 0.6999616
• 摩尔折射率: 110.1417 cm^3
• 极化性: 35.667305 Å^3
• 极化表面积: 122.96 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: 6
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.07
• 极化表面积: 125.18 Å^2
• 可自由旋转的化学键: 3