2-{4-[3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}phenol

• ChemBase编号: 386108
• 分子式: C25H35N5O2
• 平均质量: 437.5777
• 单一同位素质量: 437.27907539
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(c2c(O)cccc2)CC1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)c1ccccc1O)C)N1CCCCCC1
• InChI: InChI=1S/C25H35N5O2/c1-27-21-11-10-19(28-14-16-29(17-15-28)22-8-4-5-9-23(22)31)18-20(21)24(26-27)25(32)30-12-6-2-3-7-13-30/h4-5,8-9,19,31H,2-3,6-7,10-18H2,1H3
• InChIKey: YAKKOHKSLDWCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]piperazin-1-yl}phenol
• IUPAC传统名: 2-{4-[3-(azepane-1-carbonyl)-1-methyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl}phenol
• 别名: 2-{4-[3-(1-azepanylcarbonyl)-1-methyl-4,5,6,7-tetrahydro-1H-indazol-5-yl]-1-piperazinyl}phenol

理论计算性质

JChem

• LogD (pH = 7.4): 3.010511
• Log P: 3.352934
• 摩尔折射率: 139.6437 cm^3
• 极化性: 48.04642 Å^3
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.1992235
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.38303

Provided by Chembridge

• Log P: 2.17
• LOG S: -5.12
• 极化表面积: 64.84 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1