4-(2,2-dimethyloxan-4-yl)-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-1,2,3-triazole

• ChemBase编号: 852897
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: n12c(nnc1CCCn1nnc(c1)C1CC(OCC1)(C)C)cccc2
• Canonical SMILES: CC1(C)OCCC(C1)c1nnn(c1)CCCc1nnc2n1cccc2
• InChI: InChI=1S/C18H24N6O/c1-18(2)12-14(8-11-25-18)15-13-23(22-19-15)9-5-7-17-21-20-16-6-3-4-10-24(16)17/h3-4,6,10,13-14H,5,7-9,11-12H2,1-2H3
• InChIKey: DPXDVPAMFAEBNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethyloxan-4-yl)-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-(2,2-dimethyloxan-4-yl)-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1,2,3-triazole
• 别名: 3-{3-[4-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-1,2,3-triazol-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4176899
• LogD (pH = 7.4): 1.4189076
• Log P: 1.4189231
• 摩尔折射率: 109.2062 cm^3
• 极化性: 36.08728 Å^3
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.48
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 5