3-(azepane-1-carbonyl)-1-ethyl-5-(piperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 734898
• 分子式: C21H34N4O
• 平均质量: 358.52086
• 单一同位素质量: 358.27326173
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCCCC1)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCCCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H34N4O/c1-2-25-19-11-10-17(23-12-8-5-9-13-23)16-18(19)20(22-25)21(26)24-14-6-3-4-7-15-24/h17H,2-16H2,1H3
• InChIKey: YSMRNEYZAXCZJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-5-(piperidin-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-5-(piperidin-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-5-(1-piperidinyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12449407
• LogD (pH = 7.4): 1.8396103
• Log P: 3.1254334
• 摩尔折射率: 118.0048 cm^3
• 极化性: 40.38602 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 2.76
• LOG S: -4.12
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2