3,5-dimethyl-1-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-3-yl}-1H-pyrazole

• ChemBase编号: 829816
• 分子式: C18H23N7O
• 平均质量: 353.42152
• 单一同位素质量: 353.19640839
• SMILES: c12n(c(cc(n1)C(=O)N1CC(n3nc(cc3C)C)CC1)C(C)C)ncn2
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cc(C(C)C)n2c(n1)ncn2
• InChI: InChI=1S/C18H23N7O/c1-11(2)16-8-15(21-18-19-10-20-25(16)18)17(26)23-6-5-14(9-23)24-13(4)7-12(3)22-24/h7-8,10-11,14H,5-6,9H2,1-4H3
• InChIKey: AWDREEFSQCWDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-{1-[7-(propan-2-yl)-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl]pyrrolidin-3-yl}-1H-pyrazole
• IUPAC传统名: 1-(1-{7-isopropyl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carbonyl}pyrrolidin-3-yl)-3,5-dimethylpyrazole
• 别名: 5-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-7-isopropyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4893967
• LogD (pH = 7.4): 1.4921312
• Log P: 1.4921662
• 摩尔折射率: 121.5502 cm^3
• 极化性: 36.406216 Å^3
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.31
• 极化表面积: 81.21 Å^2
• 可自由旋转的化学键: 3