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

• ChemBase编号: 565472
• 分子式: C23H21N5
• 平均质量: 367.44634
• 单一同位素质量: 367.1796957
• SMILES: n1(ncc(c1)C1=CCN(Cc2ncccn2)CC1)c1c2c(ccc1)cccc2
• Canonical SMILES: c1cnc(nc1)CN1CCC(=CC1)c1cnn(c1)c1cccc2c1cccc2
• InChI: InChI=1S/C23H21N5/c1-2-7-21-19(5-1)6-3-8-22(21)28-16-20(15-26-28)18-9-13-27(14-10-18)17-23-24-11-4-12-25-23/h1-9,11-12,15-16H,10,13-14,17H2
• InChIKey: VBDMYVWUYLBADR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3421824
• LogD (pH = 7.4): 3.7438633
• Log P: 3.7523744
• 摩尔折射率: 113.0692 cm^3
• 极化性: 44.501842 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.25
• LOG S: -3.64
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4