2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine

• ChemBase编号: 597838
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)Cc1nn2c(c1)CNCC2
• Canonical SMILES: N1CCn2c(C1)cc(n2)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H21N5/c1-2-4-17-15(3-1)16-5-7-22(12-18(16)20-17)11-13-9-14-10-19-6-8-23(14)21-13/h1-4,9,19-20H,5-8,10-12H2
• InChIKey: NMCKBVAHMIAWFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine
• IUPAC传统名: 2-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-ylmethyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine
• 别名: 2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2,3,4,9-tetrahydro-1H-beta-carboline

理论计算性质

JChem

• Acid pKa: 16.447886
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.74310136
• LogD (pH = 7.4): 1.0845624
• Log P: 1.5139242
• 摩尔折射率: 103.0246 cm^3
• 极化性: 36.28864 Å^3
• 极化表面积: 48.88 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: 3
• 质子供体: 2
• Log P: 0.51
• LOG S: -0.87
• 极化表面积: 48.88 Å^2
• 可自由旋转的化学键: 2