5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine

• ChemBase编号: 480173
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1(nc(cc1C)C)Cc1cnc(CC2Cc3c(OC2)cc(cc3)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)Cc1ccc(cn1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H25N3O2/c1-15-8-16(2)25(24-15)13-17-4-6-20(23-12-17)10-18-9-19-5-7-21(26-3)11-22(19)27-14-18/h4-8,11-12,18H,9-10,13-14H2,1-3H3
• InChIKey: GXMDXWOSFPCHFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine
• IUPAC传统名: 5-[(3,5-dimethylpyrazol-1-yl)methyl]-2-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]pyridine
• 别名: 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.92717
• LogD (pH = 7.4): 3.2196882
• Log P: 3.225214
• 摩尔折射率: 116.7391 cm^3
• 极化性: 40.385582 Å^3
• 极化表面积: 49.17 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: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -3.59
• 极化表面积: 49.17 Å^2
• 可自由旋转的化学键: 5