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

• ChemBase编号: 567600
• 分子式: C20H21N9
• 平均质量: 387.44104
• 单一同位素质量: 387.19199172
• SMILES: c1(n(cnn1)C1CCCC1)C(n1nnc(c1)c1cnc(nc1)c1ncccc1)C
• Canonical SMILES: CC(c1nncn1C1CCCC1)n1nnc(c1)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C20H21N9/c1-14(20-26-24-13-28(20)16-6-2-3-7-16)29-12-18(25-27-29)15-10-22-19(23-11-15)17-8-4-5-9-21-17/h4-5,8-14,16H,2-3,6-7H2,1H3
• InChIKey: FHUUAMJTSADZBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0956297
• LogD (pH = 7.4): 2.0959418
• Log P: 2.0959458
• 摩尔折射率: 130.5435 cm^3
• 极化性: 42.350796 Å^3
• 极化表面积: 100.09 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: 7
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.34
• 极化表面积: 100.09 Å^2
• 可自由旋转的化学键: 5