N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

• ChemBase编号: 503839
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1cc2c3c([nH]c2cc1)CCCC3
• Canonical SMILES: O=C(c1ccc2c(c1)c1CCCCc1[nH]2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H23N5O/c26-20(22-11-14-10-15-12-21-7-8-25(15)24-14)13-5-6-19-17(9-13)16-3-1-2-4-18(16)23-19/h5-6,9-10,21,23H,1-4,7-8,11-12H2,(H,22,26)
• InChIKey: XGLVOSZXYOOPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide
• IUPAC传统名: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
• 别名: N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2,3,4,9-tetrahydro-1H-carbazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.768434
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.19162244
• LogD (pH = 7.4): 1.4767011
• Log P: 1.9033021
• 摩尔折射率: 112.7836 cm^3
• 极化性: 39.324802 Å^3
• 极化表面积: 74.74 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: 3
• Log P: 1.65
• LOG S: -3.16
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 3