2-butyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-2,5-dihydro-1H-pyrrole

• ChemBase编号: 563620
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c12n(c(cc(n1)C(=O)N1C(C=CC1)CCCC)C(C)C)ncn2
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C17H23N5O/c1-4-5-7-13-8-6-9-21(13)16(23)14-10-15(12(2)3)22-17(20-14)18-11-19-22/h6,8,10-13H,4-5,7,9H2,1-3H3
• InChIKey: YSOZBMHUIRLFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]-2,5-dihydro-1H-pyrrole
• IUPAC传统名: 2-butyl-1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}-2,5-dihydropyrrole
• 别名: 5-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1673768
• LogD (pH = 7.4): 3.1673775
• Log P: 3.1673775
• 摩尔折射率: 102.7444 cm^3
• 极化性: 33.574394 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: 1.63
• LOG S: -2.88
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 5