N-[2-(1H-indol-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 720671
• 分子式: C18H20N4O
• 平均质量: 308.3776
• 单一同位素质量: 308.16371128
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NCCn1ccc2c1cccc2
• Canonical SMILES: O=C(c1[nH]nc2c1CCCC2)NCCn1ccc2c1cccc2
• InChI: InChI=1S/C18H20N4O/c23-18(17-14-6-2-3-7-15(14)20-21-17)19-10-12-22-11-9-13-5-1-4-8-16(13)22/h1,4-5,8-9,11H,2-3,6-7,10,12H2,(H,19,23)(H,20,21)
• InChIKey: QABGVPBWVDUKGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-[2-(indol-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-[2-(1H-indol-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.438808
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.72197
• LogD (pH = 7.4): 2.7220364
• Log P: 2.7220764
• 摩尔折射率: 90.7286 cm^3
• 极化性: 34.938976 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.85
• LOG S: -5.38
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4