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

• ChemBase编号: 643170
• 分子式: C26H37N5O
• 平均质量: 435.60488
• 单一同位素质量: 435.29981083
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(Cc2ccccc2)CC1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)Cc1ccccc1)C)N1CCCCCC1
• InChI: InChI=1S/C26H37N5O/c1-28-24-12-11-22(30-17-15-29(16-18-30)20-21-9-5-4-6-10-21)19-23(24)25(27-28)26(32)31-13-7-2-3-8-14-31/h4-6,9-10,22H,2-3,7-8,11-20H2,1H3
• InChIKey: YPKIDNVMVZXIAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-5-(4-benzylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-5-(4-benzylpiperazin-1-yl)-1-methyl-4,5,6,7-tetrahydroindazole
• 别名: 3-(1-azepanylcarbonyl)-5-(4-benzyl-1-piperazinyl)-1-methyl-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): 0.8469053
• LogD (pH = 7.4): 2.6215734
• Log P: 3.489852
• 摩尔折射率: 141.7769 cm^3
• 极化性: 49.668167 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: 3.29
• LOG S: -3.58
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4