5-(azocan-1-yl)-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 600876
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: c12c(nn(c1CCC(C2)N1CCCCCCC1)CC)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCCCCCC1)CC
• InChI: InChI=1S/C18H30N4O/c1-3-22-16-10-9-14(21-11-7-5-4-6-8-12-21)13-15(16)17(20-22)18(23)19-2/h14H,3-13H2,1-2H3,(H,19,23)
• InChIKey: QADXUNNRAQGWFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azocan-1-yl)-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(azocan-1-yl)-1-ethyl-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(1-azocanyl)-1-ethyl-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.187182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.85307777
• LogD (pH = 7.4): 0.5265076
• Log P: 2.4959598
• 摩尔折射率: 105.5671 cm^3
• 极化性: 35.590538 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.03
• LOG S: -3.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2