3-methoxy-6-{3-[1-(oxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridazine

• ChemBase编号: 699362
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1n(ccc1c1cc(c2nnc(cc2)OC)ccc1)CC1OCCCC1
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)c1ccn(n1)CC1CCCCO1
• InChI: InChI=1S/C20H22N4O2/c1-25-20-9-8-18(21-22-20)15-5-4-6-16(13-15)19-10-11-24(23-19)14-17-7-2-3-12-26-17/h4-6,8-11,13,17H,2-3,7,12,14H2,1H3
• InChIKey: URCHROQFRXJZLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-6-{3-[1-(oxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridazine
• IUPAC传统名: 3-methoxy-6-{3-[1-(oxan-2-ylmethyl)pyrazol-3-yl]phenyl}pyridazine
• 别名: 3-methoxy-6-{3-[1-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.569644
• LogD (pH = 7.4): 3.5697575
• Log P: 3.569759
• 摩尔折射率: 111.8286 cm^3
• 极化性: 40.734264 Å^3
• 极化表面积: 62.06 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: 3.03
• LOG S: -4.34
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 5