5-methoxy-3-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indazole

• ChemBase编号: 844999
• 分子式: C19H24N4OS
• 平均质量: 356.48506
• 单一同位素质量: 356.16708241
• SMILES: c1(n[nH]c2c1cc(cc2)OC)CN1CCN(Cc2sccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)c(n[nH]2)CN1CCCN(CC1)Cc1cccs1
• InChI: InChI=1S/C19H24N4OS/c1-24-15-5-6-18-17(12-15)19(21-20-18)14-23-8-3-7-22(9-10-23)13-16-4-2-11-25-16/h2,4-6,11-12H,3,7-10,13-14H2,1H3,(H,20,21)
• InChIKey: DMHYSFZDBSAACN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-3-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indazole
• IUPAC传统名: 5-methoxy-3-{[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indazole
• 别名: 5-methoxy-3-{[4-(2-thienylmethyl)-1,4-diazepan-1-yl]methyl}-1H-indazole

理论计算性质

JChem

• Acid pKa: 12.078667
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47550112
• LogD (pH = 7.4): 1.157213
• Log P: 2.7059388
• 摩尔折射率: 102.9748 cm^3
• 极化性: 40.620888 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -2.8
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5