3-phenyl-6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}pyrazolo[1,5-a]pyrimidine

• ChemBase编号: 533580
• 分子式: C24H21N5
• 平均质量: 379.45704
• 单一同位素质量: 379.1796957
• SMILES: c12c(cnn1cc(cn2)CN1Cc2c([nH]c3c2cccc3)CC1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1cnn2c1ncc(c2)CN1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C24H21N5/c1-2-6-18(7-3-1)20-13-26-29-15-17(12-25-24(20)29)14-28-11-10-23-21(16-28)19-8-4-5-9-22(19)27-23/h1-9,12-13,15,27H,10-11,14,16H2
• InChIKey: GRACPYKTNMKDQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-6-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}pyrazolo[1,5-a]pyrimidine
• IUPAC传统名: 3-phenyl-6-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-ylmethyl}pyrazolo[1,5-a]pyrimidine
• 别名: 2-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

理论计算性质

JChem

• Acid pKa: 15.916148
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5518103
• LogD (pH = 7.4): 3.7134504
• Log P: 3.7960181
• 摩尔折射率: 126.4491 cm^3
• 极化性: 46.350372 Å^3
• 极化表面积: 49.22 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: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.21
• 极化表面积: 49.22 Å^2
• 可自由旋转的化学键: 3