N-[2-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase编号: 566591
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)C2OCCC2)c3)[nH]nc2c1CCCC2
• Canonical SMILES: O=C(C1CCCO1)Nc1ccc2c(c1)CN(CC2)C(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C22H26N4O3/c27-21(19-6-3-11-29-19)23-16-8-7-14-9-10-26(13-15(14)12-16)22(28)20-17-4-1-2-5-18(17)24-25-20/h7-8,12,19H,1-6,9-11,13H2,(H,23,27)(H,24,25)
• InChIKey: QJDSJOILTOPICB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC传统名: N-[2-(4,5,6,7-tetrahydro-2H-indazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• 别名: N-[2-(4,5,6,7-tetrahydro-2H-indazol-3-ylcarbonyl)-1,2,3,4-tetrahydro-7-isoquinolinyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 11.299858
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.267196
• LogD (pH = 7.4): 2.2672431
• Log P: 2.2672977
• 摩尔折射率: 112.078 cm^3
• 极化性: 41.233643 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 2.19
• LOG S: -5.39
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3