5-ethyl-2,3-dimethyl-7-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 491507
• 分子式: C17H23N7
• 平均质量: 325.41142
• 单一同位素质量: 325.20149377
• SMILES: n12c(c(c(n2)C)C)nc(cc1N1CCc2n(c(nn2)C)CC1)CC
• Canonical SMILES: CCc1cc(N2CCn3c(CC2)nnc3C)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C17H23N7/c1-5-14-10-16(24-17(18-14)11(2)12(3)21-24)22-7-6-15-20-19-13(4)23(15)9-8-22/h10H,5-9H2,1-4H3
• InChIKey: HTKQTPLNOYXWHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2,3-dimethyl-7-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 5-ethyl-2,3-dimethyl-7-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}pyrazolo[1,5-a]pyrimidine
• 别名: 7-(5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-yl)-3-methyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4549915
• LogD (pH = 7.4): 1.4579141
• Log P: 1.4579515
• 摩尔折射率: 105.485 cm^3
• 极化性: 34.434547 Å^3
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -2.73
• 极化表面积: 64.14 Å^2
• 可自由旋转的化学键: 2