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

• ChemBase编号: 707898
• 分子式: C27H39N5O2
• 平均质量: 465.63086
• 单一同位素质量: 465.31037551
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(Cc2c(OC)cccc2)CC1)C(=O)N1CCCCCC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C27H39N5O2/c1-29-24-12-11-22(19-23(24)26(28-29)27(33)32-13-7-3-4-8-14-32)31-17-15-30(16-18-31)20-21-9-5-6-10-25(21)34-2/h5-6,9-10,22H,3-4,7-8,11-20H2,1-2H3
• InChIKey: HOTQHJYUNHSEQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0227209
• LogD (pH = 7.4): 2.7610574
• Log P: 3.3321807
• 摩尔折射率: 148.2401 cm^3
• 极化性: 52.18147 Å^3
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.49
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 4