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

• ChemBase编号: 853393
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: n1n(ccc1c1cc(c2nnc(cc2)OC)ccc1)Cc1cnccc1
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1cccnc1
• InChI: InChI=1S/C20H17N5O/c1-26-20-8-7-18(22-23-20)16-5-2-6-17(12-16)19-9-11-25(24-19)14-15-4-3-10-21-13-15/h2-13H,14H2,1H3
• InChIKey: HCPVHLPVOGHWQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.53
• LOG S: -2.57
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 111.4286 cm^3
• 极化性: 40.285538 Å^3
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0704777
• LogD (pH = 7.4): 3.2111783
• Log P: 3.2134018