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

• ChemBase编号: 747710
• 分子式: C27H37N5O3
• 平均质量: 479.61438
• 单一同位素质量: 479.28964007
• SMILES: c1(c2c(n(n1)C)CCC(C2)N1CCN(Cc2cc3c(OCO3)cc2)CC1)C(=O)N1CCCCCC1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)N1CCN(CC1)Cc1ccc2c(c1)OCO2)C)N1CCCCCC1
• InChI: InChI=1S/C27H37N5O3/c1-29-23-8-7-21(17-22(23)26(28-29)27(33)32-10-4-2-3-5-11-32)31-14-12-30(13-15-31)18-20-6-9-24-25(16-20)35-19-34-24/h6,9,16,21H,2-5,7-8,10-15,17-19H2,1H3
• InChIKey: VCFWBVQHXJVXAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.85143226
• LogD (pH = 7.4): 2.5786994
• Log P: 3.1130855
• 摩尔折射率: 147.5438 cm^3
• 极化性: 52.133396 Å^3
• 极化表面积: 63.07 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: 7
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.85
• 极化表面积: 63.07 Å^2
• 可自由旋转的化学键: 4