N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide

• ChemBase编号: 760220
• 分子式: C17H19N5O3S
• 平均质量: 373.42946
• 单一同位素质量: 373.12086049
• SMILES: n12c(nnc2)ccc(n1)OCC(=O)N(Cc1cscc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1cscc1)CC1CCCO1)COc1ccc2n(n1)cnn2
• InChI: InChI=1S/C17H19N5O3S/c23-17(10-25-16-4-3-15-19-18-12-22(15)20-16)21(8-13-5-7-26-11-13)9-14-2-1-6-24-14/h3-5,7,11-12,14H,1-2,6,8-10H2
• InChIKey: DIEQDCFLLKUPFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• IUPAC传统名: N-(oxolan-2-ylmethyl)-N-(thiophen-3-ylmethyl)-2-{[1,2,4]triazolo[4,3-b]pyridazin-6-yloxy}acetamide
• 别名: N-(tetrahydrofuran-2-ylmethyl)-N-(3-thienylmethyl)-2-([1,2,4]triazolo[4,3-b]pyridazin-6-yloxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.457735
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1711556
• LogD (pH = 7.4): 1.1712035
• Log P: 1.1712041
• 摩尔折射率: 108.4398 cm^3
• 极化性: 36.44463 Å^3
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.27
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 7