2-{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}pyridine

• ChemBase编号: 703118
• 分子式: C19H26N4
• 平均质量: 310.43654
• 单一同位素质量: 310.21574685
• SMILES: n1(ncc(c1)C1=CCN(CCc2ncccc2)CC1)C(C)(C)C
• Canonical SMILES: CC(n1ncc(c1)C1=CCN(CC1)CCc1ccccn1)(C)C
• InChI: InChI=1S/C19H26N4/c1-19(2,3)23-15-17(14-21-23)16-7-11-22(12-8-16)13-9-18-6-4-5-10-20-18/h4-7,10,14-15H,8-9,11-13H2,1-3H3
• InChIKey: QRXHHINMXIMWSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethyl}pyridine
• IUPAC传统名: 2-{2-[4-(1-tert-butylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]ethyl}pyridine
• 别名: 2-{2-[4-(1-tert-butyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]ethyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07491492
• LogD (pH = 7.4): 1.8527186
• Log P: 2.657525
• 摩尔折射率: 106.8116 cm^3
• 极化性: 36.583664 Å^3
• 极化表面积: 33.95 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: 3
• 质子供体: 0
• Log P: 2.47
• LOG S: -1.26
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5