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

• ChemBase编号: 371427
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1nc(cn1CC1(c2cc(cc(c2)C)C)CCCC1)c1cncnc1
• Canonical SMILES: Cc1cc(C)cc(c1)C1(CCCC1)Cn1nnc(c1)c1cncnc1
• InChI: InChI=1S/C20H23N5/c1-15-7-16(2)9-18(8-15)20(5-3-4-6-20)13-25-12-19(23-24-25)17-10-21-14-22-11-17/h7-12,14H,3-6,13H2,1-2H3
• InChIKey: BZPGEUJLNLLBPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.338152
• LogD (pH = 7.4): 4.3381577
• Log P: 4.3381577
• 摩尔折射率: 110.4664 cm^3
• 极化性: 38.74101 Å^3
• 极化表面积: 56.49 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: 3.52
• LOG S: -4.64
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4