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

• ChemBase编号: 541073
• 分子式: C25H35N5O
• 平均质量: 421.5783
• 单一同位素质量: 421.28416077
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(CC1)c1ccccc1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)c1ccccc1)C)N1CCCCCC1
• InChI: InChI=1S/C25H35N5O/c1-27-23-12-11-21(29-17-15-28(16-18-29)20-9-5-4-6-10-20)19-22(23)24(26-27)25(31)30-13-7-2-3-8-14-30/h4-6,9-10,21H,2-3,7-8,11-19H2,1H3
• InChIKey: DAQOYBHSHLTENM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(azepane-1-carbonyl)-1-methyl-5-(4-phenylpiperazin-1-yl)-4,5,6,7-tetrahydro-1H-indazole
• IUPAC传统名: 3-(azepane-1-carbonyl)-1-methyl-5-(4-phenylpiperazin-1-yl)-4,5,6,7-tetrahydroindazole
• 别名: 3-(1-azepanylcarbonyl)-1-methyl-5-(4-phenyl-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): 1.4370553
• LogD (pH = 7.4): 3.1532302
• Log P: 3.6564991
• 摩尔折射率: 137.6628 cm^3
• 极化性: 47.43943 Å^3
• 极化表面积: 44.61 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: 2.37
• LOG S: -5.01
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 3