3-methyl-6-{5-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 591053
• 分子式: C15H18N8O
• 平均质量: 326.35642
• 单一同位素质量: 326.16035724
• SMILES: n1c(c2nnn(c2)CC2CNCCC2)onc1c1nnc(cc1)C
• Canonical SMILES: Cc1ccc(nn1)c1noc(n1)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C15H18N8O/c1-10-4-5-12(19-18-10)14-17-15(24-21-14)13-9-23(22-20-13)8-11-3-2-6-16-7-11/h4-5,9,11,16H,2-3,6-8H2,1H3
• InChIKey: VCVKZFBUCZVUIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-{5-[1-(piperidin-3-ylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-methyl-6-{5-[1-(piperidin-3-ylmethyl)-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-methyl-6-{5-[1-(3-piperidinylmethyl)-1H-1,2,3-triazol-4-yl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.6093948
• LogD (pH = 7.4): -2.0530639
• Log P: 0.7450634
• 摩尔折射率: 120.8767 cm^3
• 极化性: 33.74273 Å^3
• 极化表面积: 107.44 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: 8
• 质子供体: 1
• Log P: 0.39
• LOG S: -0.91
• 极化表面积: 107.44 Å^2
• 可自由旋转的化学键: 4