5-ethyl-7-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 694183
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c1(n2c(nc(c1)CC)ccn2)N1Cc2c([nH]c3c2cccc3)CC1
• Canonical SMILES: CCc1cc(N2CCc3c(C2)c2ccccc2[nH]3)n2c(n1)ccn2
• InChI: InChI=1S/C19H19N5/c1-2-13-11-19(24-18(21-13)7-9-20-24)23-10-8-17-15(12-23)14-5-3-4-6-16(14)22-17/h3-7,9,11,22H,2,8,10,12H2,1H3
• InChIKey: YOLINPWCJWRREW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-7-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 5-ethyl-7-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrazolo[1,5-a]pyrimidine
• 别名: 2-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.907751
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2365906
• LogD (pH = 7.4): 3.2366362
• Log P: 3.2366369
• 摩尔折射率: 105.6705 cm^3
• 极化性: 36.65756 Å^3
• 极化表面积: 49.22 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: 2
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.4
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 2