3-(azepane-1-carbonyl)-1-ethyl-5-[4-(propan-2-yl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole

• ChemBase编号: 672469
• 分子式: C23H39N5O
• 平均质量: 401.58866
• 单一同位素质量: 401.31546089
• SMILES: c1(c2c(n(n1)CC)CCC(C2)N1CCN(CC1)C(C)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N1CCN(CC1)C(C)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C23H39N5O/c1-4-28-21-10-9-19(26-15-13-25(14-16-26)18(2)3)17-20(21)22(24-28)23(29)27-11-7-5-6-8-12-27/h18-19H,4-17H2,1-3H3
• InChIKey: KCBFYXNFUMFZBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-ethyl-5-[4-(propan-2-yl)piperazin-1-yl]-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-ethyl-5-(4-isopropylpiperazin-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 3-(1-azepanylcarbonyl)-1-ethyl-5-(4-isopropyl-1-piperazinyl)-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.05459875
• LogD (pH = 7.4): 1.6789072
• Log P: 2.8955698
• 摩尔折射率: 131.0803 cm^3
• 极化性: 45.59647 Å^3
• 极化表面积: 44.61 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: 5
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.97
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 2