3-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-6-methoxypyridazine

• ChemBase编号: 582282
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: n1n(ccc1c1cc(c2nnc(cc2)OC)ccc1)CC1OCCOC1
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)c1ccn(n1)CC1COCCO1
• InChI: InChI=1S/C19H20N4O3/c1-24-19-6-5-17(20-21-19)14-3-2-4-15(11-14)18-7-8-23(22-18)12-16-13-25-9-10-26-16/h2-8,11,16H,9-10,12-13H2,1H3
• InChIKey: UHKCGJZGTUKPFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-6-methoxypyridazine
• IUPAC传统名: 3-{3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl}-6-methoxypyridazine
• 别名: 3-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-6-methoxypyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5007775
• LogD (pH = 7.4): 2.5008907
• Log P: 2.5008922
• 摩尔折射率: 108.7611 cm^3
• 极化性: 39.559807 Å^3
• 极化表面积: 71.29 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: 6
• 质子供体: 0
• Log P: 1.68
• LOG S: -3.21
• 极化表面积: 71.29 Å^2
• 可自由旋转的化学键: 5