4-methoxy-2-[4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperazin-1-yl]pyrimidine

• ChemBase编号: 344866
• 分子式: C18H19N7O2
• 平均质量: 365.38916
• 单一同位素质量: 365.16002288
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)N1CCN(c2nc(ccn2)OC)CC1
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H19N7O2/c1-27-16-7-8-19-18(20-16)24-11-9-23(10-12-24)17(26)15-13-25(22-21-15)14-5-3-2-4-6-14/h2-8,13H,9-12H2,1H3
• InChIKey: JYAAKQSEJGMNQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-2-[4-(1-phenyl-1H-1,2,3-triazole-4-carbonyl)piperazin-1-yl]pyrimidine
• IUPAC传统名: 4-methoxy-2-[4-(1-phenyl-1,2,3-triazole-4-carbonyl)piperazin-1-yl]pyrimidine
• 别名: 4-methoxy-2-{4-[(1-phenyl-1H-1,2,3-triazol-4-yl)carbonyl]-1-piperazinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.244957
• LogD (pH = 7.4): 2.2917008
• Log P: 2.292333
• 摩尔折射率: 101.2121 cm^3
• 极化性: 37.501457 Å^3
• 极化表面积: 89.27 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: 6
• 质子供体: 0
• Log P: 1.48
• LOG S: -3.13
• 极化表面积: 89.27 Å^2
• 可自由旋转的化学键: 4