2-(4-{1-[(4-methoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)pyridine

• ChemBase编号: 573029
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1(ncc(c1)C1=CCN(Cc2ccc(cc2)OC)CC1)c1ncccc1
• Canonical SMILES: COc1ccc(cc1)CN1CCC(=CC1)c1cnn(c1)c1ccccn1
• InChI: InChI=1S/C21H22N4O/c1-26-20-7-5-17(6-8-20)15-24-12-9-18(10-13-24)19-14-23-25(16-19)21-4-2-3-11-22-21/h2-9,11,14,16H,10,12-13,15H2,1H3
• InChIKey: UGQNQWQXXLVINO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[(4-methoxyphenyl)methyl]-1,2,3,6-tetrahydropyridin-4-yl}-1H-pyrazol-1-yl)pyridine
• IUPAC传统名: 2-(4-{1-[(4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridin-4-yl}pyrazol-1-yl)pyridine
• 别名: 2-{4-[1-(4-methoxybenzyl)-1,2,3,6-tetrahydropyridin-4-yl]-1H-pyrazol-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9485095
• LogD (pH = 7.4): 2.7082396
• Log P: 3.3798254
• 摩尔折射率: 105.0638 cm^3
• 极化性: 39.64174 Å^3
• 极化表面积: 43.18 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: 3.76
• LOG S: -3.93
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 5