5-{1-[1-(cyclohex-1-en-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 684680
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n1n(cc(n1)c1cnc(nc1)c1ncccc1)C(C1=CCCCC1)C
• Canonical SMILES: CC(n1nnc(c1)c1cnc(nc1)c1ccccn1)C1=CCCCC1
• InChI: InChI=1S/C19H20N6/c1-14(15-7-3-2-4-8-15)25-13-18(23-24-25)16-11-21-19(22-12-16)17-9-5-6-10-20-17/h5-7,9-14H,2-4,8H2,1H3
• InChIKey: BGLNWLHHTKTDFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(cyclohex-1-en-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{1-[1-(cyclohex-1-en-1-yl)ethyl]-1,2,3-triazol-4-yl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-[1-(1-cyclohex-1-en-1-ylethyl)-1H-1,2,3-triazol-4-yl]-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.560761
• LogD (pH = 7.4): 3.5608027
• Log P: 3.5608032
• 摩尔折射率: 118.5659 cm^3
• 极化性: 38.615788 Å^3
• 极化表面积: 69.38 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: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.37
• 极化表面积: 69.38 Å^2
• 可自由旋转的化学键: 4