{[4-ethyl-5-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}dimethylamine

• ChemBase编号: 743513
• 分子式: C19H26N8O
• 平均质量: 382.46274
• 单一同位素质量: 382.22295749
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC(c2n(c(nn2)CN(C)C)CC)CC1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)C(=O)c1nn2c(c1)nccc2)CN(C)C
• InChI: InChI=1S/C19H26N8O/c1-4-26-17(13-24(2)3)21-22-18(26)14-6-10-25(11-7-14)19(28)15-12-16-20-8-5-9-27(16)23-15/h5,8-9,12,14H,4,6-7,10-11,13H2,1-3H3
• InChIKey: SRJXPGKAYYZZLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-ethyl-5-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}dimethylamine
• IUPAC传统名: {[4-ethyl-5-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl}dimethylamine
• 别名: ({4-ethyl-5-[1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.7888853
• LogD (pH = 7.4): 0.19489548
• Log P: 0.24570784
• 摩尔折射率: 119.1963 cm^3
• 极化性: 39.91793 Å^3
• 极化表面积: 84.45 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: 6
• 质子供体: 0
• Log P: -1.04
• LOG S: -2.41
• 极化表面积: 84.45 Å^2
• 可自由旋转的化学键: 5