4-methoxy-2-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

• ChemBase编号: 636997
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: n1n(ccc1c1cc(c2nc(ccn2)OC)ccc1)Cc1cnccc1
• Canonical SMILES: COc1ccnc(n1)c1cccc(c1)c1ccn(n1)Cc1cccnc1
• InChI: InChI=1S/C20H17N5O/c1-26-19-7-10-22-20(23-19)17-6-2-5-16(12-17)18-8-11-25(24-18)14-15-4-3-9-21-13-15/h2-13H,14H2,1H3
• InChIKey: ZMCAWPDMGPFREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-{3-[1-(pyridin-3-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine
• IUPAC传统名: 4-methoxy-2-{3-[1-(pyridin-3-ylmethyl)pyrazol-3-yl]phenyl}pyrimidine
• 别名: 4-methoxy-2-{3-[1-(3-pyridinylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.561005
• LogD (pH = 7.4): 3.7049558
• Log P: 3.7072215
• 摩尔折射率: 121.0334 cm^3
• 极化性: 39.580303 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.15
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 5